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NiSb(PO4)2

High-Entropy Materials HEA

MP-ID: mp-754291 · Space group: P2_1/m (#11)

Basic Information

Formula
NiSb(PO4)2
MP-ID
mp-754291
Elements
4
Sites
24
Density
3.9913
g/cm³
Volume
308.20
ų
Cell a
10.1522
Å
Cell b
6.1480
Å
Cell c
4.9398
Å
α Angle
90.00
°
β Angle
88.41
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
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
8.71 10.1482 1.5 (1,0,0)
16.86 5.2583 24.0 (1,1,0)
17.48 5.0741 100.0 (2,0,0)
17.96 4.9379 9.0 (0,0,1)
19.77 4.4896 23.8 (1,0,1)
20.22 4.3923 35.2 (1,0,-1)
22.72 3.9134 4.4 (2,1,0)
24.55 3.6257 74.0 (1,1,1)
24.81 3.5891 25.4 (2,0,1)
24.91 3.5739 75.0 (1,1,-1)
26.35 3.3827 1.8 (3,0,0)
28.80 3.0996 8.6 (2,1,1)
29.05 3.0740 83.3 (0,2,0)
29.43 3.0354 19.7 (2,1,-1)
30.15 2.9637 4.5 (3,1,0)
31.64 2.8276 7.7 (3,0,1)
32.50 2.7552 9.6 (3,0,-1)
34.10 2.6291 14.0 (2,2,0)
34.36 2.6096 4.2 (0,2,1)
34.93 2.5689 59.4 (3,1,1)
35.38 2.5371 1.4 (4,0,0)
35.39 2.5364 9.5 (1,2,1)
35.65 2.5185 14.6 (1,2,-1)
35.71 2.5142 49.3 (3,1,-1)
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Energy Properties

Formation Energy/atom
-2.18285
eV/atom
Energy/atom
-7.20983
eV/atom
Energy above Hull
0.0856
eV/atom
Uncorrected Energy
-6.5401
eV/atom
Volume/atom
12.84
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
3.8751
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.012570
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.167

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9831
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1734
J/mol·K
Ω Parameter
0.7271
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.756%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6423
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.471
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7091
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754291
Reference Citation

The crystal structure and related material properties of NiSb(PO4)2 were obtained from the Materials Project database (MP-ID: mp-754291, 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
Raw CIF Data
# generated using pymatgen
data_NiSb(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.15215529
_cell_length_b   6.14795300
_cell_length_c   4.93978474
_cell_angle_alpha   90.00000000
_cell_angle_beta   88.40520036
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSb(PO4)2
_chemical_formula_sum   'Ni2 Sb2 P4 O16'
_cell_volume   308.19710622
_cell_formula_units_Z   2
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  0.22333400  0.75000000  0.44164000  1.0
  Ni  Ni1  1  0.77666600  0.25000000  0.55836000  1.0
  Sb  Sb2  1  0.27832100  0.25000000  0.95583200  1.0
  Sb  Sb3  1  0.72167900  0.75000000  0.04416800  1.0
  P  P4  1  0.09099400  0.25000000  0.40290100  1.0
  P  P5  1  0.40087000  0.75000000  0.89187300  1.0
  P  P6  1  0.59913000  0.25000000  0.10812700  1.0
  P  P7  1  0.90900600  0.75000000  0.59709900  1.0
  O  O8  1  0.05424000  0.75000000  0.65031000  1.0
  O  O9  1  0.11463800  0.25000000  0.71137100  1.0
  O  O10  1  0.16806600  0.05476700  0.25556400  1.0
  O  O11  1  0.16806600  0.44523300  0.25556400  1.0
  O  O12  1  0.33128200  0.94757000  0.74687800  1.0
  O  O13  1  0.33128200  0.55243000  0.74687800  1.0
  O  O14  1  0.38117900  0.75000000  0.19593700  1.0
  O  O15  1  0.45103200  0.25000000  0.19440600  1.0
  O  O16  1  0.54896800  0.75000000  0.80559400  1.0
  O  O17  1  0.61882100  0.25000000  0.80406300  1.0
  O  O18  1  0.66871800  0.05243000  0.25312200  1.0
  O  O19  1  0.66871800  0.44757000  0.25312200  1.0
  O  O20  1  0.83193400  0.55476700  0.74443600  1.0
  O  O21  1  0.83193400  0.94523300  0.74443600  1.0
  O  O22  1  0.88536200  0.75000000  0.28862900  1.0
  O  O23  1  0.94576000  0.25000000  0.34969000  1.0
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