P2W9O31

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-628817 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

P2W9O31

MP-ID

mp-628817

Elements

Sites

Density

6.0903

g/cm³

Volume

1,206.49

Å³

Cell a

5.3970

Cell b

6.6770

Cell c

33.4807

α Angle

89.99

β Angle

89.84

γ Angle

89.92

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
5.28	16.7403	100.0	(0,0,2)
10.57	8.3702	20.3	(0,0,4)
14.28	6.2021	1.3	(0,1,2)
14.28	6.2017	1.3	(0,1,-2)
15.88	5.5801	8.1	(0,0,6)
16.99	5.2199	5.8	(0,1,4)
16.99	5.2194	5.8	(0,1,-4)
20.74	4.2819	31.9	(0,1,6)
20.75	4.2815	33.0	(0,1,-6)
21.11	4.2079	1.8	(1,0,5)
21.15	4.2002	8.5	(1,1,0)
21.17	4.1961	1.8	(1,0,-5)
21.18	4.1943	9.2	(1,-1,0)
21.23	4.1851	3.5	(0,0,8)
21.31	4.1687	1.6	(1,1,1)
21.33	4.1664	1.8	(1,1,-1)
21.34	4.1629	1.3	(1,-1,1)
21.36	4.1607	1.3	(1,-1,-1)
21.80	4.0762	10.5	(1,1,2)
21.83	4.0717	11.7	(1,1,-2)
21.83	4.0706	12.4	(1,-1,2)
21.86	4.0665	13.3	(1,-1,-2)
22.60	3.9340	36.9	(1,1,3)
22.63	3.9290	38.9	(1,-1,3)

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Energy Properties

Formation Energy/atom

-2.27369

eV/atom

Energy/atom

-8.96038

eV/atom

Energy above Hull

0.0074

eV/atom

Uncorrected Energy

-7.5023

eV/atom

Volume/atom

14.36

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.738

Element Family

Metalloid-Nonmetal

Solute Fraction

0.262

Interstitial Fraction

0.048

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6992

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.8133

J/mol·K

Ω Parameter

7.6258

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.505%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4896

smaller = more stable mixing

VEC

4.476

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.646

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6365

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.675

Family

Interstitial Alloy

Matrix Element

O · 0.738

Related Tasks

Related computation task IDs (1)

aaacxrfo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-628817

Reference Citation

The crystal structure and related material properties of P2W9O31 were obtained from the Materials Project database (MP-ID: mp-628817, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_P2W9O31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39694700
_cell_length_b   6.67699491
_cell_length_c   33.48074422
_cell_angle_alpha   89.99428363
_cell_angle_beta   89.83545776
_cell_angle_gamma   89.91755302
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2W9O31
_chemical_formula_sum   'P4 W18 O62'
_cell_volume   1206.48536733
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  P  P0  1  0.98260100  0.13219200  0.71677600  1.0
  P  P1  1  0.50445900  0.63690900  0.78347600  1.0
  P  P2  1  0.49554100  0.36309100  0.21652400  1.0
  P  P3  1  0.01739900  0.86780800  0.28322400  1.0
  W  W4  1  0.00245800  0.17063000  0.45383600  1.0
  W  W5  1  0.50037700  0.32922400  0.95407500  1.0
  W  W6  1  0.49836700  0.15963700  0.59208300  1.0
  W  W7  1  0.99754200  0.82937000  0.54616400  1.0
  W  W8  1  0.50163300  0.84036300  0.40791700  1.0
  W  W9  1  0.99679200  0.65927300  0.90808500  1.0
  W  W10  1  0.50135300  0.99083400  0.86079300  1.0
  W  W11  1  0.49299700  0.82682100  0.68577000  1.0
  W  W12  1  0.00289500  0.67052100  0.18569100  1.0
  W  W13  1  0.00320800  0.34072700  0.09191500  1.0
  W  W14  1  0.00796500  0.51102300  0.36060800  1.0
  W  W15  1  0.50000000  0.50000000  0.50000000  1.0
  W  W16  1  0.50700300  0.17317900  0.31423000  1.0
  W  W17  1  0.99203500  0.48897700  0.63939200  1.0
  W  W18  1  0.49864700  0.00916600  0.13920700  1.0
  W  W19  1  0.99710500  0.32947900  0.81430900  1.0
  W  W20  1  0.00000000  0.00000000  0.00000000  1.0
  W  W21  1  0.49962300  0.67077600  0.04592500  1.0
  O  O22  1  0.50884900  0.00936400  0.35894300  1.0
  O  O23  1  0.50208400  0.83705100  0.09524800  1.0
  O  O24  1  0.27939100  0.80858300  0.88410100  1.0
  O  O25  1  0.48756400  0.69529200  0.73904200  1.0
  O  O26  1  0.80369200  0.01337300  0.29254100  1.0
  O  O27  1  0.76830500  0.67887600  0.66952600  1.0
  O  O28  1  0.78536300  0.35841500  0.47912600  1.0
  O  O29  1  0.99950800  0.16832900  0.04731900  1.0
  O  O30  1  0.78077000  0.84998200  0.87853200  1.0
  O  O31  1  0.72540700  0.17881500  0.83081900  1.0
  O  O32  1  0.21463700  0.64158500  0.52087400  1.0
  O  O33  1  0.71182400  0.52119300  0.92609300  1.0
  O  O34  1  0.50081700  0.67102700  0.45301900  1.0
  O  O35  1  0.00049200  0.83167100  0.95268100  1.0
  O  O36  1  0.99446000  0.66262500  0.59568600  1.0
  O  O37  1  0.72688500  0.03211900  0.71205500  1.0
  O  O38  1  0.28555900  0.14191700  0.97972900  1.0
  O  O39  1  0.27459300  0.82118500  0.16918100  1.0
  O  O40  1  0.72948500  0.35932500  0.33544500  1.0
  O  O41  1  0.99678700  0.49309700  0.85913400  1.0
  O  O42  1  0.24721200  0.47303300  0.21079400  1.0
  O  O43  1  0.27311500  0.96788100  0.28794500  1.0
  O  O44  1  0.71435600  0.68695400  0.52732400  1.0
  O  O45  1  0.00893800  0.19804800  0.76082500  1.0
  O  O46  1  0.21265000  0.30840500  0.61506900  1.0
  O  O47  1  0.21666100  0.98005000  0.42570600  1.0
  O  O48  1  0.49791600  0.16294900  0.90475200  1.0
  O  O49  1  0.29067000  0.65088500  0.37781400  1.0
  O  O50  1  0.49747700  0.82900500  0.80894000  1.0
  O  O51  1  0.51243600  0.30470800  0.26095800  1.0
  O  O52  1  0.78614600  0.52584300  0.06735800  1.0
  O  O53  1  0.71792300  0.49894100  0.20704400  1.0
  O  O54  1  0.77556200  0.85192900  0.16430600  1.0
  O  O55  1  0.72060900  0.19141700  0.11589900  1.0
  O  O56  1  0.28207700  0.50105900  0.79295600  1.0
  O  O57  1  0.78735000  0.69159500  0.38493100  1.0
  O  O58  1  0.78568400  0.18882600  0.97289600  1.0
  O  O59  1  0.99985700  0.32005100  0.69013000  1.0
  O  O60  1  0.27051500  0.64067500  0.66455500  1.0
  O  O61  1  0.28817600  0.47880700  0.07390700  1.0
  O  O62  1  0.78333900  0.01995000  0.57429400  1.0
  O  O63  1  0.99106200  0.80195200  0.23917500  1.0
  O  O64  1  0.23169500  0.32112400  0.33047400  1.0
  O  O65  1  0.49115100  0.99063600  0.64105700  1.0
  O  O66  1  0.75278800  0.52696700  0.78920600  1.0
  O  O67  1  0.21385400  0.47415700  0.93264200  1.0
  O  O68  1  0.28115100  0.97425200  0.56764000  1.0
  O  O69  1  0.71884900  0.02574800  0.43236000  1.0
  O  O70  1  0.22443800  0.14807100  0.83569400  1.0
  O  O71  1  0.00014300  0.67994900  0.30987000  1.0
  O  O72  1  0.19630800  0.98662700  0.70745900  1.0
  O  O73  1  0.70933000  0.34911500  0.62218600  1.0
  O  O74  1  0.21431600  0.81117400  0.02710400  1.0
  O  O75  1  0.00321300  0.50690300  0.14086600  1.0
  O  O76  1  0.71444100  0.85808300  0.02027100  1.0
  O  O77  1  0.50252300  0.17099500  0.19106000  1.0
  O  O78  1  0.49918300  0.32897300  0.54698100  1.0
  O  O79  1  0.21923000  0.15001800  0.12146800  1.0
  O  O80  1  0.00000000  0.00000000  0.50000000  1.0
  O  O81  1  0.28564400  0.31304600  0.47267600  1.0
  O  O82  1  0.50000000  0.50000000  0.00000000  1.0
  O  O83  1  0.00554000  0.33737500  0.40431400  1.0

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