P(W3O10)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-652282 · Space group: P2_12_12_1 (#19)

Materials Project API

Basic Information

Formula

P(W3O10)2

MP-ID

mp-652282

Elements

Sites

108

Density

6.2453

g/cm³

Volume

1,546.40

Å³

Cell a

5.3920

Cell b

6.6723

Cell c

42.9833

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_12_12_1

Point Group

222

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
4.11	21.4917	58.0	(0,0,2)
8.23	10.7458	12.2	(0,0,4)
12.36	7.1639	5.1	(0,0,6)
15.63	5.6684	2.2	(0,1,4)
16.50	5.3729	2.7	(0,0,8)
18.17	4.8826	6.3	(0,1,6)
20.62	4.3081	1.1	(1,0,6)
20.66	4.2983	1.4	(0,0,10)
21.23	4.1848	34.8	(0,1,8)
21.29	4.1740	12.9	(1,1,1)
21.59	4.1161	3.9	(1,1,2)
22.09	4.0249	20.3	(1,1,3)
22.76	3.9068	92.3	(1,1,4)
22.90	3.8836	66.2	(0,1,9)
23.37	3.8060	1.9	(1,0,8)
23.60	3.7692	100.0	(1,1,5)
24.60	3.6192	31.6	(1,1,6)
24.64	3.6134	28.1	(0,1,10)
26.43	3.3719	1.9	(0,1,11)
26.52	3.3611	3.0	(1,0,10)
26.97	3.3059	5.3	(1,1,8)
29.76	3.0017	1.9	(1,1,10)
29.95	2.9836	4.3	(1,0,12)
30.17	2.9626	1.4	(0,1,13)

Get direct link

Energy Properties

Formation Energy/atom

-2.25542

eV/atom

Energy/atom

-9.00074

eV/atom

Energy above Hull

0.0056

eV/atom

Uncorrected Energy

-7.5056

eV/atom

Volume/atom

14.32

Å³

c/a Ratio

7.9717

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0242

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.741

Element Family

Metalloid-Nonmetal

Solute Fraction

0.259

Interstitial Fraction

0.037

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6786

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.6419

J/mol·K

Ω Parameter

9.4584

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.821%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4849

smaller = more stable mixing

VEC

4.481

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.521

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6177

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.682

Family

Interstitial Alloy

Matrix Element

O · 0.741

Related Tasks

Related computation task IDs (1)

aaacxyiq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-652282

Reference Citation

The crystal structure and related material properties of P(W3O10)2 were obtained from the Materials Project database (MP-ID: mp-652282, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_P(W3O10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39198400
_cell_length_b   6.67225500
_cell_length_c   42.98333900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P(W3O10)2
_chemical_formula_sum   'P4 W24 O80'
_cell_volume   1546.39835710
_cell_formula_units_Z   4
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  0.73696200  0.88366100  0.22391300  1.0
  P  P1  1  0.26303800  0.38366100  0.27608700  1.0
  P  P2  1  0.76303800  0.11633900  0.72391300  1.0
  P  P3  1  0.23696200  0.61633900  0.77608700  1.0
  W  W4  1  0.24601700  0.90689300  0.12646800  1.0
  W  W5  1  0.25763100  0.73853700  0.33631500  1.0
  W  W6  1  0.75704000  0.08533900  0.51805300  1.0
  W  W7  1  0.74601700  0.59310700  0.87353200  1.0
  W  W8  1  0.75451700  0.07681900  0.30014300  1.0
  W  W9  1  0.24296000  0.58533900  0.98194700  1.0
  W  W10  1  0.74548300  0.92318100  0.80014300  1.0
  W  W11  1  0.75564900  0.74529800  0.44593800  1.0
  W  W12  1  0.74236900  0.23853700  0.16368500  1.0
  W  W13  1  0.74435100  0.25470200  0.94593800  1.0
  W  W14  1  0.25837200  0.07505200  0.40964500  1.0
  W  W15  1  0.74162800  0.57505200  0.09035500  1.0
  W  W16  1  0.75837200  0.42494800  0.59035500  1.0
  W  W17  1  0.24435100  0.24529900  0.05406200  1.0
  W  W18  1  0.75763100  0.76146300  0.66368500  1.0
  W  W19  1  0.25564900  0.75470200  0.55406200  1.0
  W  W20  1  0.24548300  0.57681900  0.19985700  1.0
  W  W21  1  0.25704000  0.41466100  0.48194700  1.0
  W  W22  1  0.25398300  0.09310700  0.62646800  1.0
  W  W23  1  0.74296000  0.91466100  0.01805300  1.0
  W  W24  1  0.25451700  0.42318100  0.69985700  1.0
  W  W25  1  0.24236900  0.26146300  0.83631500  1.0
  W  W26  1  0.75398300  0.40689300  0.37353200  1.0
  W  W27  1  0.24162800  0.92494800  0.90964500  1.0
  O  O28  1  0.75490500  0.91599200  0.48147600  1.0
  O  O29  1  0.24609000  0.57424800  0.29615400  1.0
  O  O30  1  0.97988000  0.57285200  0.68749000  1.0
  O  O31  1  0.54301900  0.93285100  0.42331900  1.0
  O  O32  1  0.47988000  0.92714800  0.31251000  1.0
  O  O33  1  0.04864200  0.23947500  0.28355600  1.0
  O  O34  1  0.74609000  0.92575200  0.70384600  1.0
  O  O35  1  0.54864200  0.26052500  0.71644400  1.0
  O  O36  1  0.98274000  0.71806100  0.78037900  1.0
  O  O37  1  0.45135800  0.76052500  0.78355600  1.0
  O  O38  1  0.74019200  0.74357400  0.05510600  1.0
  O  O39  1  0.73980300  0.05509600  0.75842400  1.0
  O  O40  1  0.95698100  0.06714900  0.92331900  1.0
  O  O41  1  0.52227800  0.10813900  0.81672900  1.0
  O  O42  1  0.25736800  0.91002700  0.37024900  1.0
  O  O43  1  0.48274000  0.78193900  0.21962100  1.0
  O  O44  1  0.95819300  0.72552400  0.99775900  1.0
  O  O45  1  0.52624100  0.77800900  0.89219000  1.0
  O  O46  1  0.74587000  0.42370700  0.90808900  1.0
  O  O47  1  0.52815300  0.44287000  0.96568000  1.0
  O  O48  1  0.75391000  0.07424800  0.20384600  1.0
  O  O49  1  0.01726000  0.21806100  0.71962100  1.0
  O  O50  1  0.02624100  0.72199100  0.10781000  1.0
  O  O51  1  0.45819300  0.77447600  0.00224100  1.0
  O  O52  1  0.02963400  0.73486000  0.88687600  1.0
  O  O53  1  0.25413000  0.92370700  0.59191100  1.0
  O  O54  1  0.97184700  0.55713000  0.46568000  1.0
  O  O55  1  0.52963400  0.76514000  0.11312400  1.0
  O  O56  1  0.46333200  0.09428800  0.15036000  1.0
  O  O57  1  0.02227800  0.39186100  0.18327100  1.0
  O  O58  1  0.74158900  0.76095200  0.83497600  1.0
  O  O59  1  0.24587000  0.07629300  0.09191100  1.0
  O  O60  1  0.25980800  0.24357400  0.44489400  1.0
  O  O61  1  0.45847800  0.11331200  0.92851400  1.0
  O  O62  1  0.47087000  0.60362900  0.46069100  1.0
  O  O63  1  0.53436900  0.94235000  0.64531400  1.0
  O  O64  1  0.97036600  0.23486000  0.61312400  1.0
  O  O65  1  0.52012000  0.42714800  0.18749000  1.0
  O  O66  1  0.97772200  0.89186100  0.31672900  1.0
  O  O67  1  0.45698100  0.43285100  0.07668100  1.0
  O  O68  1  0.75736800  0.58997300  0.62975100  1.0
  O  O69  1  0.02012000  0.07285200  0.81251000  1.0
  O  O70  1  0.04180700  0.22552400  0.50224100  1.0
  O  O71  1  0.97087000  0.89637100  0.53930900  1.0
  O  O72  1  0.25391000  0.42575200  0.79615400  1.0
  O  O73  1  0.23980300  0.44490400  0.24157600  1.0
  O  O74  1  0.24263200  0.08997300  0.87024900  1.0
  O  O75  1  0.47036600  0.26514000  0.38687500  1.0
  O  O76  1  0.03436900  0.55765000  0.35468600  1.0
  O  O77  1  0.04152200  0.88668800  0.42851400  1.0
  O  O78  1  0.75980800  0.25642600  0.55510600  1.0
  O  O79  1  0.26019700  0.55509600  0.74157600  1.0
  O  O80  1  0.51726000  0.28193900  0.28037900  1.0
  O  O81  1  0.47772200  0.60813900  0.68327100  1.0
  O  O82  1  0.97375900  0.22199100  0.39219000  1.0
  O  O83  1  0.75841100  0.23904800  0.33497600  1.0
  O  O84  1  0.02815300  0.05713000  0.03432000  1.0
  O  O85  1  0.54180700  0.27447600  0.49775900  1.0
  O  O86  1  0.25841100  0.26095200  0.66502400  1.0
  O  O87  1  0.96563100  0.05765000  0.14531400  1.0
  O  O88  1  0.24158900  0.73904800  0.16502400  1.0
  O  O89  1  0.46563100  0.44235000  0.85468600  1.0
  O  O90  1  0.03666800  0.90571200  0.65036000  1.0
  O  O91  1  0.52913000  0.10362900  0.03930900  1.0
  O  O92  1  0.25490500  0.58400800  0.51852400  1.0
  O  O93  1  0.76019700  0.94490400  0.25842400  1.0
  O  O94  1  0.95847800  0.38668800  0.07148600  1.0
  O  O95  1  0.53666800  0.59428800  0.34964000  1.0
  O  O96  1  0.24509500  0.41599200  0.01852400  1.0
  O  O97  1  0.04301900  0.56714900  0.57668100  1.0
  O  O98  1  0.47375900  0.27800900  0.60781000  1.0
  O  O99  1  0.47184700  0.94287000  0.53432000  1.0
  O  O100  1  0.95135800  0.73947500  0.21644400  1.0
  O  O101  1  0.74263200  0.41002700  0.12975100  1.0
  O  O102  1  0.02913000  0.39637100  0.96069100  1.0
  O  O103  1  0.96333200  0.40571200  0.84964000  1.0
  O  O104  1  0.54152200  0.61331200  0.57148600  1.0
  O  O105  1  0.74509500  0.08400800  0.98147600  1.0
  O  O106  1  0.24019200  0.75642600  0.94489400  1.0
  O  O107  1  0.75413000  0.57629300  0.40808900  1.0

Get direct link