Nb8P15O56

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-686088 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Nb8P15O56

MP-ID

mp-686088

Elements

Sites

Density

2.9227

g/cm³

Volume

1,195.30

Å³

Cell a

11.9528

Cell b

11.9528

Cell c

11.9528

α Angle

59.56

β Angle

59.56

γ Angle

59.56

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Trigonal R

Stability

Packing Fraction

0.7400

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
18.12	4.8960	9.4	(2,2,2)
18.28	4.8522	33.2	(2,0,0)
21.09	4.2116	100.0	(2,2,0)
23.55	3.7771	17.3	(3,2,1)
23.68	3.7569	16.6	(2,1,-1)
25.76	3.4581	7.1	(3,3,2)
25.94	3.4349	17.3	(3,1,0)
26.00	3.4272	6.9	(2,-1,-1)
29.90	2.9881	18.6	(4,2,2)
30.11	2.9681	14.5	(2,0,-2)
35.19	2.5506	8.8	(4,4,2)
35.36	2.5381	17.5	(4,2,0)
35.45	2.5320	9.8	(2,2,-2)
36.71	2.4480	2.7	(4,4,4)
37.05	2.4261	6.7	(4,0,0)
38.41	2.3434	2.0	(5,3,2)
38.66	2.3290	2.2	(3,1,-2)
42.95	2.1058	3.7	(4,4,0)
44.27	2.0461	2.9	(5,4,1)
44.41	2.0397	2.5	(1,0,5)
44.41	2.0397	1.9	(5,1,0)
45.54	1.9920	1.1	(6,3,3)
45.72	1.9846	2.2	(5,3,0)
46.76	1.9427	2.7	(6,4,4)

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Energy Properties

Formation Energy/atom

-2.75503

eV/atom

Energy/atom

-8.31362

eV/atom

Energy above Hull

0.0392

eV/atom

Uncorrected Energy

-7.8266

eV/atom

Volume/atom

15.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.709

Element Family

Metalloid-Nonmetal

Solute Fraction

0.291

Interstitial Fraction

0.190

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7913

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5786

J/mol·K

Ω Parameter

1.3054

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.198%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6783

smaller = more stable mixing

VEC

4.291

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.903

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7202

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Interstitial Alloy

Matrix Element

O · 0.709

Related Tasks

Related computation task IDs (1)

aaacxzbx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-686088

Reference Citation

The crystal structure and related material properties of Nb8P15O56 were obtained from the Materials Project database (MP-ID: mp-686088, 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_Nb8P15O56
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.95277981
_cell_length_b   11.95277981
_cell_length_c   11.95278032
_cell_angle_alpha   59.55510093
_cell_angle_beta   59.55510093
_cell_angle_gamma   59.55510257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb8P15O56
_chemical_formula_sum   'Nb8 P15 O56'
_cell_volume   1195.29914974
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.00903300  0.48588300  0.00761500  1.0
  Nb  Nb1  1  0.00374100  0.49775600  0.49697900  1.0
  Nb  Nb2  1  0.49697900  0.00374100  0.49775600  1.0
  Nb  Nb3  1  0.00018000  0.00018000  0.00018000  1.0
  Nb  Nb4  1  0.00761500  0.00903300  0.48588300  1.0
  Nb  Nb5  1  0.48588300  0.00761500  0.00903300  1.0
  Nb  Nb6  1  0.49957900  0.49957900  0.49957900  1.0
  Nb  Nb7  1  0.49775600  0.49697900  0.00374100  1.0
  P  P8  1  0.19468400  0.41435400  0.69360500  1.0
  P  P9  1  0.30046700  0.30046700  0.30046700  1.0
  P  P10  1  0.80407700  0.30425000  0.08717600  1.0
  P  P11  1  0.91239000  0.19619700  0.69588300  1.0
  P  P12  1  0.58595100  0.30528800  0.80477600  1.0
  P  P13  1  0.69360500  0.19468400  0.41435400  1.0
  P  P14  1  0.69588300  0.91239000  0.19619700  1.0
  P  P15  1  0.80467800  0.80467800  0.80467800  1.0
  P  P16  1  0.30425000  0.08717600  0.80407700  1.0
  P  P17  1  0.30528800  0.80477600  0.58595100  1.0
  P  P18  1  0.41435400  0.69360500  0.19468400  1.0
  P  P19  1  0.08717600  0.80407700  0.30425000  1.0
  P  P20  1  0.19619700  0.69588300  0.91239000  1.0
  P  P21  1  0.69574000  0.69574000  0.69574000  1.0
  P  P22  1  0.80477600  0.58595100  0.30528800  1.0
  O  O23  1  0.74813500  0.25043900  0.25038800  1.0
  O  O24  1  0.32050500  0.45992200  0.59508900  1.0
  O  O25  1  0.40240600  0.38334900  0.18263800  1.0
  O  O26  1  0.12104300  0.46165500  0.81617700  1.0
  O  O27  1  0.18263800  0.40240600  0.38334900  1.0
  O  O28  1  0.38334900  0.18263800  0.40240600  1.0
  O  O29  1  0.09796700  0.46092400  0.61931600  1.0
  O  O30  1  0.25043900  0.25038800  0.74813500  1.0
  O  O31  1  0.25059900  0.25059900  0.25059900  1.0
  O  O32  1  0.87445800  0.40385200  0.03830300  1.0
  O  O33  1  0.96090500  0.32008500  0.62099700  1.0
  O  O34  1  0.95540700  0.12164100  0.60235200  1.0
  O  O35  1  0.90055200  0.17858800  0.04095400  1.0
  O  O36  1  0.95990500  0.10003400  0.82076200  1.0
  O  O37  1  0.67872700  0.37526900  0.04159400  1.0
  O  O38  1  0.74931300  0.25590200  0.75177300  1.0
  O  O39  1  0.25590200  0.75177300  0.74931300  1.0
  O  O40  1  0.81617700  0.12104300  0.46165500  1.0
  O  O41  1  0.54040300  0.40211900  0.67899300  1.0
  O  O42  1  0.53676700  0.38034700  0.90188800  1.0
  O  O43  1  0.59508900  0.32050500  0.45992200  1.0
  O  O44  1  0.90102800  0.87738900  0.67768700  1.0
  O  O45  1  0.82076200  0.95990500  0.10003400  1.0
  O  O46  1  0.61931600  0.09796700  0.46092400  1.0
  O  O47  1  0.54390800  0.17916500  0.87654900  1.0
  O  O48  1  0.62099700  0.96090500  0.32008500  1.0
  O  O49  1  0.67768700  0.90102800  0.87738900  1.0
  O  O50  1  0.87738900  0.67768700  0.90102800  1.0
  O  O51  1  0.60235200  0.95540700  0.12164100  1.0
  O  O52  1  0.75177300  0.74931300  0.25590200  1.0
  O  O53  1  0.74826800  0.74826800  0.74826800  1.0
  O  O54  1  0.11300200  0.32957100  0.08641800  1.0
  O  O55  1  0.40385200  0.03830300  0.87445800  1.0
  O  O56  1  0.32957100  0.08641800  0.11300200  1.0
  O  O57  1  0.37526900  0.04159400  0.67872700  1.0
  O  O58  1  0.38034700  0.90188800  0.53676700  1.0
  O  O59  1  0.46165500  0.81617700  0.12104300  1.0
  O  O60  1  0.08641800  0.11300200  0.32957100  1.0
  O  O61  1  0.17858800  0.04095400  0.90055200  1.0
  O  O62  1  0.40211900  0.67899300  0.54040300  1.0
  O  O63  1  0.46092400  0.61931600  0.09796700  1.0
  O  O64  1  0.17916500  0.87654900  0.54390800  1.0
  O  O65  1  0.45992200  0.59508900  0.32050500  1.0
  O  O66  1  0.25038800  0.74813500  0.25043900  1.0
  O  O67  1  0.04095400  0.90055200  0.17858800  1.0
  O  O68  1  0.32008500  0.62099700  0.96090500  1.0
  O  O69  1  0.03830300  0.87445800  0.40385200  1.0
  O  O70  1  0.10003400  0.82076200  0.95990500  1.0
  O  O71  1  0.04159400  0.67872700  0.37526900  1.0
  O  O72  1  0.12164100  0.60235200  0.95540700  1.0
  O  O73  1  0.61566900  0.82084300  0.59975400  1.0
  O  O74  1  0.90188800  0.53676700  0.38034700  1.0
  O  O75  1  0.82084300  0.59975400  0.61566900  1.0
  O  O76  1  0.87654900  0.54390800  0.17916500  1.0
  O  O77  1  0.67899300  0.54040300  0.40211900  1.0
  O  O78  1  0.59975400  0.61566900  0.82084300  1.0

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