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Ni2PO5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-755058 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ni2PO5
MP-ID
mp-755058
Elements
3
Sites
16
Density
4.3686
g/cm³
Volume
173.60
ų
Cell a
5.3691
Å
Cell b
7.1210
Å
Cell c
5.3691
Å
α Angle
67.83
°
β Angle
90.02
°
γ Angle
112.18
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.09 4.9047 42.9 (1,-1,0)
18.09 4.9045 42.9 (0,1,1)
18.09 4.9033 42.7 (0,0,1)
18.09 4.9032 42.7 (1,0,0)
27.74 3.2159 100.0 (1,-2,0)
27.74 3.2158 100.0 (0,2,1)
27.75 3.2148 99.9 (0,1,-1)
27.75 3.2147 99.8 (1,1,0)
27.77 3.2128 23.6 (1,-2,-1)
27.78 3.2113 23.5 (1,0,-1)
27.78 3.2112 23.5 (1,-1,1)
27.78 3.2111 23.5 (1,1,1)
29.67 3.0111 66.0 (0,2,0)
33.38 2.6846 12.6 (2,-1,0)
33.38 2.6846 12.6 (0,1,2)
36.64 2.4523 27.7 (2,-2,0)
36.65 2.4523 27.7 (0,2,2)
36.66 2.4517 27.6 (0,0,2)
36.66 2.4516 27.6 (2,0,0)
38.21 2.3554 16.2 (2,-2,-1)
38.21 2.3554 16.2 (1,-2,-2)
38.22 2.3549 16.1 (1,-1,-2)
38.22 2.3549 16.1 (2,-1,-1)
38.22 2.3546 16.2 (2,-1,1)
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Energy Properties

Formation Energy/atom
-1.84091
eV/atom
Energy/atom
-7.05535
eV/atom
Energy above Hull
0.0272
eV/atom
Uncorrected Energy
-5.9907
eV/atom
Volume/atom
10.85
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0006
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.034560
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.625
Element Family
Metalloid-Nonmetal
Solute Fraction
0.375
Interstitial Fraction
0.125

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9003
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4847
J/mol·K
Ω Parameter
1.0098
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.268%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7002
smaller = more stable mixing
VEC
5.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.750
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.582
Family
Interstitial Alloy
Matrix Element
O · 0.625

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755058
Reference Citation

The crystal structure and related material properties of Ni2PO5 were obtained from the Materials Project database (MP-ID: mp-755058, 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_Ni2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36911320
_cell_length_b   7.12102684
_cell_length_c   5.36910217
_cell_angle_alpha   67.82671594
_cell_angle_beta   90.02189952
_cell_angle_gamma   112.17695692
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2PO5
_chemical_formula_sum   'Ni4 P2 O10'
_cell_volume   173.60299035
_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  0.49999200  0.49998300  0.00004500  1.0
  Ni  Ni1  1  0.49996800  0.00002000  0.49999000  1.0
  Ni  Ni2  1  0.00005300  0.00002300  0.49998900  1.0
  Ni  Ni3  1  0.49998900  0.49997700  0.49997800  1.0
  P  P4  1  0.12493700  0.75000000  0.12492900  1.0
  P  P5  1  0.87506300  0.24999900  0.87507200  1.0
  O  O6  1  0.80613900  0.11216300  0.18697100  1.0
  O  O7  1  0.29911200  0.61235500  0.19376800  1.0
  O  O8  1  0.37470200  0.24999900  0.37470500  1.0
  O  O9  1  0.81304100  0.61219600  0.19384900  1.0
  O  O10  1  0.19376400  0.88764600  0.29911900  1.0
  O  O11  1  0.80621900  0.11231800  0.70089600  1.0
  O  O12  1  0.70090400  0.38767900  0.80621500  1.0
  O  O13  1  0.18697800  0.38783800  0.80613300  1.0
  O  O14  1  0.62529700  0.75000300  0.62529300  1.0
  O  O15  1  0.19384300  0.88780100  0.81304800  1.0
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