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Ni7(PO4)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-704235 · Space group: C2/m (#12)

Basic Information

Formula
Ni7(PO4)6
MP-ID
mp-704235
Elements
3
Sites
37
Density
3.4991
g/cm³
Volume
465.39
ų
Cell a
8.7997
Å
Cell b
8.7997
Å
Cell c
6.5716
Å
α Angle
80.75
°
β Angle
99.25
°
γ Angle
71.96
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.85 8.1540 17.3 (1,0,0)
12.43 7.1208 49.8 (1,1,0)
14.01 6.3208 100.0 (0,0,1)
15.69 5.6464 2.5 (1,0,-1)
17.84 4.9727 1.3 (1,-1,0)
18.77 4.7271 3.6 (1,1,1)
20.73 4.2842 3.6 (2,1,0)
20.73 4.2842 3.6 (1,2,0)
23.68 3.7580 48.8 (2,1,-1)
25.65 3.4736 2.1 (1,-1,1)
27.47 3.2472 7.7 (2,-1,-1)
27.89 3.1985 4.6 (1,0,-2)
28.24 3.1604 1.6 (0,0,2)
28.78 3.1021 1.5 (2,2,1)
30.96 2.8887 10.3 (1,1,2)
31.89 2.8066 1.0 (3,1,-1)
32.70 2.7382 1.3 (3,2,0)
32.82 2.7289 2.2 (3,0,-1)
32.95 2.7180 26.7 (3,0,0)
32.95 2.7180 26.7 (0,3,0)
33.18 2.6998 52.0 (2,1,-2)
34.98 2.5652 7.9 (2,-2,-1)
37.26 2.4134 4.8 (3,-1,-1)
37.29 2.4111 1.7 (2,1,2)
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Energy Properties

Formation Energy/atom
-1.91911
eV/atom
Energy/atom
-7.10033
eV/atom
Energy above Hull
0.1478
eV/atom
Uncorrected Energy
-6.1740
eV/atom
Volume/atom
12.58
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
13.9704
μB
Mag. Ordering
FiM
Mag. Sites
9
Magnetization/Volume
0.030020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.649
Element Family
Metalloid-Nonmetal
Solute Fraction
0.351
Interstitial Fraction
0.162

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8908
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4059
J/mol·K
Ω Parameter
0.8327
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.629%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6738
smaller = more stable mixing
VEC
5.297
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.682
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8108
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.513
Family
Interstitial Alloy
Matrix Element
O · 0.649

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-704235
Reference Citation

The crystal structure and related material properties of Ni7(PO4)6 were obtained from the Materials Project database (MP-ID: mp-704235, database version v2026.09.28).

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
Raw CIF Data
# generated using pymatgen
data_Ni7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.79966693
_cell_length_b   8.79966602
_cell_length_c   6.57155880
_cell_angle_alpha   80.75019876
_cell_angle_beta   99.24979964
_cell_angle_gamma   71.96214012
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni7(PO4)6
_chemical_formula_sum   'Ni7 P6 O24'
_cell_volume   465.39263482
_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
  Ni  Ni0  1  0.00721100  0.35562500  0.19196400  1.0
  Ni  Ni1  1  0.00301700  0.99698300  0.00135400  1.0
  Ni  Ni2  1  0.64437500  0.99278900  0.19196400  1.0
  Ni  Ni3  1  0.36347700  0.99701100  0.81389700  1.0
  Ni  Ni4  1  0.67480000  0.66590300  0.00349700  1.0
  Ni  Ni5  1  0.33409700  0.32520000  0.00349700  1.0
  Ni  Ni6  1  0.00298900  0.63652300  0.81389700  1.0
  P  P7  1  0.72552000  0.90678600  0.70818300  1.0
  P  P8  1  0.91735500  0.71771700  0.29725200  1.0
  P  P9  1  0.32899500  0.67100500  0.07083300  1.0
  P  P10  1  0.28228300  0.08264500  0.29725200  1.0
  P  P11  1  0.09321400  0.27448000  0.70818300  1.0
  P  P12  1  0.67874300  0.32125700  0.93855800  1.0
  O  O13  1  0.24720700  0.57219900  0.93672700  1.0
  O  O14  1  0.65793100  0.01814100  0.49136600  1.0
  O  O15  1  0.39388200  0.03146600  0.13720500  1.0
  O  O16  1  0.09562200  0.10791200  0.20882000  1.0
  O  O17  1  0.42780100  0.75279300  0.93672700  1.0
  O  O18  1  0.26052200  0.27093200  0.28141100  1.0
  O  O19  1  0.75020700  0.71789500  0.72501300  1.0
  O  O20  1  0.02900700  0.65325500  0.51415100  1.0
  O  O21  1  0.96853400  0.60611800  0.13720500  1.0
  O  O22  1  0.72906800  0.73947800  0.28141100  1.0
  O  O23  1  0.98185900  0.34206900  0.49136600  1.0
  O  O24  1  0.55204100  0.44795800  0.75034200  1.0
  O  O25  1  0.61422600  0.95632600  0.86936200  1.0
  O  O26  1  0.19968300  0.80031700  0.14025100  1.0
  O  O27  1  0.91136000  0.88500300  0.79469300  1.0
  O  O28  1  0.80630500  0.19369500  0.86394600  1.0
  O  O29  1  0.76273500  0.41836400  0.07343600  1.0
  O  O30  1  0.11499700  0.08864000  0.79469300  1.0
  O  O31  1  0.89208800  0.90437800  0.20882000  1.0
  O  O32  1  0.04367400  0.38577400  0.86936200  1.0
  O  O33  1  0.34674500  0.97099300  0.51415100  1.0
  O  O34  1  0.28210500  0.24979300  0.72501300  1.0
  O  O35  1  0.45382800  0.54617200  0.26331000  1.0
  O  O36  1  0.58163600  0.23726500  0.07343600  1.0
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