Ni(PO3)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-774972 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Ni(PO3)3

MP-ID

mp-774972

Elements

Sites

Density

2.9490

g/cm³

Volume

998.72

Å³

Cell a

11.8231

Cell b

11.8231

Cell c

9.5671

α Angle

70.18

β Angle

70.18

γ Angle

111.11

Space Group

Point Group

Crystal System

Monoclinic

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
15.95	5.5562	4.6	(2,-1,0)
16.54	5.3587	15.6	(2,-1,1)
18.74	4.7342	10.5	(1,1,2)
22.50	3.9510	100.0	(2,-1,-1)
23.23	3.8292	1.5	(0,0,2)
23.77	3.7436	10.3	(2,-1,2)
24.44	3.6425	8.7	(3,0,1)
24.70	3.6044	1.0	(3,-1,0)
25.61	3.4781	47.4	(3,0,2)
26.87	3.3182	11.9	(2,2,2)
28.53	3.1284	11.3	(3,0,0)
29.09	3.0695	1.8	(3,-2,-1)
29.67	3.0113	1.3	(2,-2,2)
29.87	2.9917	2.9	(3,-3,1)
30.63	2.9188	6.5	(4,-2,1)
31.51	2.8391	16.1	(3,0,3)
32.22	2.7781	12.5	(4,-2,0)
32.26	2.7753	3.4	(2,-1,-2)
33.44	2.6794	1.2	(4,-2,2)
33.77	2.6539	1.2	(2,-1,3)
36.10	2.4879	6.5	(1,1,-2)
36.25	2.4778	7.2	(3,-3,2)
36.28	2.4763	2.5	(3,0,-1)
36.36	2.4711	8.3	(4,1,2)

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Energy Properties

Formation Energy/atom

-2.23720

eV/atom

Energy/atom

-7.35707

eV/atom

Energy above Hull

0.0796

eV/atom

Uncorrected Energy

-6.6860

eV/atom

Volume/atom

12.80

Å³

c/a Ratio

0.8092

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.6396

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010650

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

0.607

Family

Interstitial Alloy

Matrix Element

O · 0.692

Related Tasks

Related computation task IDs (1)

aaacxwjq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774972

Reference Citation

The crystal structure and related material properties of Ni(PO3)3 were obtained from the Materials Project database (MP-ID: mp-774972, 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…

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Raw CIF Data

# generated using pymatgen
data_Ni(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.82308723
_cell_length_b   11.82308723
_cell_length_c   9.56713421
_cell_angle_alpha   70.18288558
_cell_angle_beta   70.18288558
_cell_angle_gamma   111.10512214
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni(PO3)3
_chemical_formula_sum   'Ni6 P18 O54'
_cell_volume   998.72387465
_cell_formula_units_Z   6
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  0.66809800  0.82867200  0.50066700  1.0
  Ni  Ni1  1  0.82867200  0.66809800  0.00066700  1.0
  Ni  Ni2  1  0.15847000  0.33529900  0.00362800  1.0
  Ni  Ni3  1  0.01348100  0.52231700  0.46700200  1.0
  Ni  Ni4  1  0.33529900  0.15847000  0.50362800  1.0
  Ni  Ni5  1  0.52231700  0.01348100  0.96700200  1.0
  P  P6  1  0.91670900  0.85350700  0.17822300  1.0
  P  P7  1  0.85350700  0.91670900  0.67822300  1.0
  P  P8  1  0.81667000  0.42276200  0.30524600  1.0
  P  P9  1  0.48105500  0.75284600  0.31341500  1.0
  P  P10  1  0.42276200  0.81667000  0.80524600  1.0
  P  P11  1  0.75284600  0.48105500  0.81341500  1.0
  P  P12  1  0.16748700  0.87772400  0.21150000  1.0
  P  P13  1  0.81327800  0.18451200  0.25297400  1.0
  P  P14  1  0.46514100  0.50319600  0.27429200  1.0
  P  P15  1  0.87772400  0.16748700  0.71150000  1.0
  P  P16  1  0.18451200  0.81327800  0.75297400  1.0
  P  P17  1  0.26712200  0.53936100  0.15284600  1.0
  P  P18  1  0.50319600  0.46514100  0.77429200  1.0
  P  P19  1  0.59706500  0.19913000  0.15239100  1.0
  P  P20  1  0.53936100  0.26712200  0.65284600  1.0
  P  P21  1  0.19913000  0.59706500  0.65239100  1.0
  P  P22  1  0.12939100  0.07370500  0.34070700  1.0
  P  P23  1  0.07370500  0.12939100  0.84070700  1.0
  O  O24  1  0.94208200  0.98763600  0.02331300  1.0
  O  O25  1  0.98763600  0.94208200  0.52331300  1.0
  O  O26  1  0.85105300  0.84884700  0.34686800  1.0
  O  O27  1  0.83140300  0.72153300  0.18158500  1.0
  O  O28  1  0.84884700  0.85105300  0.84686800  1.0
  O  O29  1  0.94519900  0.51602300  0.30136800  1.0
  O  O30  1  0.72153300  0.83140300  0.68158500  1.0
  O  O31  1  0.60884900  0.82942400  0.32254600  1.0
  O  O32  1  0.49112300  0.82914000  0.14347700  1.0
  O  O33  1  0.81646100  0.48697800  0.13958500  1.0
  O  O34  1  0.51602300  0.94519900  0.80136800  1.0
  O  O35  1  0.30942900  0.92887100  0.06662600  1.0
  O  O36  1  0.82942400  0.60884900  0.82254600  1.0
  O  O37  1  0.95410000  0.27856800  0.08234500  1.0
  O  O38  1  0.61324100  0.57666000  0.12619400  1.0
  O  O39  1  0.82914000  0.49112300  0.64347700  1.0
  O  O40  1  0.48697800  0.81646100  0.63958500  1.0
  O  O41  1  0.19079400  0.99449600  0.26683500  1.0
  O  O42  1  0.92887100  0.30942900  0.56662600  1.0
  O  O43  1  0.27856800  0.95410000  0.58234500  1.0
  O  O44  1  0.57666000  0.61324100  0.62619400  1.0
  O  O45  1  0.99449600  0.19079400  0.76683500  1.0
  O  O46  1  0.79110600  0.26887700  0.35211000  1.0
  O  O47  1  0.44402600  0.59652400  0.35844600  1.0
  O  O48  1  0.07659800  0.89516200  0.12063500  1.0
  O  O49  1  0.67791400  0.38640500  0.46286500  1.0
  O  O50  1  0.34189500  0.72051500  0.46710700  1.0
  O  O51  1  0.26887700  0.79110600  0.85211000  1.0
  O  O52  1  0.59652400  0.44402600  0.85844600  1.0
  O  O53  1  0.89516200  0.07659800  0.62063500  1.0
  O  O54  1  0.38640500  0.67791400  0.96286500  1.0
  O  O55  1  0.72051500  0.34189500  0.96710700  1.0
  O  O56  1  0.36250900  0.48596600  0.19746800  1.0
  O  O57  1  0.68934100  0.14930600  0.21145600  1.0
  O  O58  1  0.77831500  0.04554900  0.38520400  1.0
  O  O59  1  0.08405900  0.73363800  0.37344100  1.0
  O  O60  1  0.20578100  0.58096600  0.27726800  1.0
  O  O61  1  0.51793300  0.23265900  0.27515800  1.0
  O  O62  1  0.48596600  0.36250900  0.69746800  1.0
  O  O63  1  0.39982100  0.36113300  0.43191000  1.0
  O  O64  1  0.14930600  0.68934100  0.71145600  1.0
  O  O65  1  0.04554900  0.77831500  0.88520400  1.0
  O  O66  1  0.73363800  0.08405900  0.87344100  1.0
  O  O67  1  0.58096600  0.20578100  0.77726800  1.0
  O  O68  1  0.50745800  0.08708800  0.12961800  1.0
  O  O69  1  0.16011100  0.43118600  0.14167900  1.0
  O  O70  1  0.23265900  0.51793300  0.77515800  1.0
  O  O71  1  0.36113300  0.39982100  0.93191000  1.0
  O  O72  1  0.08708800  0.50745800  0.62961800  1.0
  O  O73  1  0.43118600  0.16011100  0.64167900  1.0
  O  O74  1  0.23377600  0.16372800  0.37232000  1.0
  O  O75  1  0.09072900  0.15249600  0.22530500  1.0
  O  O76  1  0.16372800  0.23377600  0.87232000  1.0
  O  O77  1  0.15249600  0.09072900  0.72530500  1.0

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