Ni(PO3)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1101496 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Ni(PO3)3

MP-ID

mp-1101496

Elements

Sites

Density

2.7607

g/cm³

Volume

711.24

Å³

Cell a

9.4465

Cell b

9.4555

Cell c

9.7877

α Angle

109.72

β Angle

104.97

γ Angle

108.62

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
10.53	8.4028	11.0	(0,0,1)
10.84	8.1637	33.9	(1,0,0)
11.11	7.9625	14.7	(0,1,0)
11.27	7.8502	100.0	(0,1,-1)
11.55	7.6640	26.8	(1,-1,0)
11.61	7.6235	4.1	(1,0,-1)
15.20	5.8281	38.9	(1,-1,1)
16.09	5.5102	6.8	(1,-1,-1)
17.99	4.9309	11.9	(1,0,1)
18.54	4.7867	45.8	(0,1,1)
18.83	4.7137	1.5	(0,1,-2)
19.51	4.5508	7.0	(2,-1,0)
19.82	4.4795	1.6	(0,2,-1)
19.82	4.4792	28.0	(1,1,-2)
19.90	4.4606	21.1	(2,0,-1)
19.97	4.4460	13.7	(1,-2,0)
20.30	4.3754	31.7	(2,-1,-1)
21.15	4.2014	45.6	(0,0,2)
21.77	4.0819	3.5	(2,0,0)
22.33	3.9813	47.4	(0,2,0)
22.65	3.9251	6.8	(0,2,-2)
23.21	3.8320	5.5	(2,-2,0)
23.57	3.7747	34.8	(1,-1,2)
23.99	3.7097	11.7	(2,-1,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.24132

eV/atom

Energy/atom

-7.36118

eV/atom

Energy above Hull

0.0755

eV/atom

Uncorrected Energy

-6.6901

eV/atom

Volume/atom

13.68

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.692

Element Family

Metalloid-Nonmetal

Solute Fraction

0.308

Interstitial Fraction

0.231

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7903

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5703

J/mol·K

Ω Parameter

0.7529

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.592%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6129

smaller = more stable mixing

VEC

4.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.130

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7193

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.610

Family

Interstitial Alloy

Matrix Element

O · 0.692

Related Tasks

Related computation task IDs (1)

aaaedsmt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1101496

Reference Citation

The crystal structure and related material properties of Ni(PO3)3 were obtained from the Materials Project database (MP-ID: mp-1101496, 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…

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

Raw CIF Data

# generated using pymatgen
data_Ni(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44646600
_cell_length_b   9.45546614
_cell_length_c   9.78771946
_cell_angle_alpha   109.71671282
_cell_angle_beta   104.96511220
_cell_angle_gamma   108.62491116
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni(PO3)3
_chemical_formula_sum   'Ni4 P12 O36'
_cell_volume   711.23769689
_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
  Ni  Ni0  1  0.74465500  0.22515300  0.27695800  1.0
  Ni  Ni1  1  0.90757300  0.70882800  0.78826100  1.0
  Ni  Ni2  1  0.25534500  0.77484700  0.72304200  1.0
  Ni  Ni3  1  0.09242700  0.29117200  0.21173900  1.0
  P  P4  1  0.30089900  0.43406100  0.59234900  1.0
  P  P5  1  0.04968800  0.78293000  0.16285600  1.0
  P  P6  1  0.57096400  0.33967600  0.70971800  1.0
  P  P7  1  0.99757600  0.39475200  0.64473100  1.0
  P  P8  1  0.51168100  0.15391200  0.90232300  1.0
  P  P9  1  0.81278700  0.90685000  0.07617900  1.0
  P  P10  1  0.18721300  0.09315000  0.92382100  1.0
  P  P11  1  0.00242400  0.60524800  0.35526900  1.0
  P  P12  1  0.69910100  0.56593900  0.40765100  1.0
  P  P13  1  0.48831900  0.84608800  0.09767700  1.0
  P  P14  1  0.42903600  0.66032400  0.29028200  1.0
  P  P15  1  0.95031200  0.21707000  0.83714400  1.0
  O  O16  1  0.36016100  0.81101100  0.94809300  1.0
  O  O17  1  0.78464600  0.07479900  0.71863100  1.0
  O  O18  1  0.27026700  0.51595200  0.24504100  1.0
  O  O19  1  0.58993300  0.30398200  0.86068500  1.0
  O  O20  1  0.00468600  0.62595100  0.19910100  1.0
  O  O21  1  0.84843600  0.25895900  0.50093300  1.0
  O  O22  1  0.99531400  0.37404900  0.80089900  1.0
  O  O23  1  0.57297400  0.60434100  0.29708400  1.0
  O  O24  1  0.36453600  0.62059900  0.65527200  1.0
  O  O25  1  0.81928200  0.85497800  0.91682100  1.0
  O  O26  1  0.74691000  0.67191500  0.58071400  1.0
  O  O27  1  0.42702600  0.39565900  0.70291600  1.0
  O  O28  1  0.21535400  0.92520100  0.28136900  1.0
  O  O29  1  0.15156400  0.74104100  0.49906700  1.0
  O  O30  1  0.63546400  0.37940100  0.34472800  1.0
  O  O31  1  0.96056600  0.28025200  0.00488200  1.0
  O  O32  1  0.56176400  0.01408600  0.23993000  1.0
  O  O33  1  0.88025000  0.09285000  0.18634200  1.0
  O  O34  1  0.63983900  0.18898900  0.05190700  1.0
  O  O35  1  0.96449000  0.42361900  0.31460700  1.0
  O  O36  1  0.43823600  0.98591400  0.76007000  1.0
  O  O37  1  0.03551000  0.57638100  0.68539300  1.0
  O  O38  1  0.15301100  0.36257000  0.64008100  1.0
  O  O39  1  0.18071800  0.14502200  0.08317900  1.0
  O  O40  1  0.90275000  0.82929500  0.17469600  1.0
  O  O41  1  0.72973300  0.48404800  0.75495900  1.0
  O  O42  1  0.48032300  0.81321600  0.44320500  1.0
  O  O43  1  0.36813200  0.19373900  0.94119500  1.0
  O  O44  1  0.41006700  0.69601800  0.13931500  1.0
  O  O45  1  0.84698900  0.63743000  0.35991900  1.0
  O  O46  1  0.63186800  0.80626100  0.05880500  1.0
  O  O47  1  0.25309000  0.32808500  0.41928600  1.0
  O  O48  1  0.09725000  0.17070500  0.82530400  1.0
  O  O49  1  0.11975000  0.90715000  0.81365800  1.0
  O  O50  1  0.51967700  0.18678400  0.55679500  1.0
  O  O51  1  0.03943400  0.71974800  0.99511800  1.0

Get direct link