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Ni2GeP

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-618929 · Space group: Pbca (#61)

Basic Information

Formula
Ni2GeP
MP-ID
mp-618929
Elements
3
Sites
32
Density
6.9320
g/cm³
Volume
423.52
ų
Cell a
5.0105
Å
Cell b
6.0046
Å
Cell c
14.0770
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbca
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
12.58 7.0385 12.9 (0,0,2)
19.43 4.5681 2.2 (0,1,2)
26.40 3.3757 6.9 (1,1,2)
29.42 3.0362 33.2 (0,1,4)
29.76 3.0023 14.4 (0,2,0)
30.04 2.9750 1.1 (1,1,3)
32.42 2.7616 1.8 (0,2,2)
34.54 2.5967 63.4 (1,1,4)
34.84 2.5754 35.3 (1,2,0)
35.84 2.5052 3.4 (2,0,0)
37.18 2.4186 8.3 (1,2,2)
38.13 2.3602 4.6 (2,0,2)
38.37 2.3462 3.4 (0,0,6)
39.50 2.2815 1.6 (2,1,1)
39.93 2.2577 23.7 (1,2,3)
40.83 2.2100 7.6 (2,0,3)
41.09 2.1966 2.8 (2,1,2)
41.31 2.1853 7.7 (0,1,6)
45.27 2.0031 3.9 (1,1,6)
47.03 1.9324 100.0 (2,1,4)
47.21 1.9252 1.6 (0,3,2)
47.25 1.9235 43.2 (2,2,0)
47.87 1.9003 9.5 (1,2,5)
48.65 1.8716 4.8 (2,0,5)
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Energy Properties

Formation Energy/atom
-0.36504
eV/atom
Energy/atom
-12.07442
eV/atom
Energy above Hull
0.0220
eV/atom
Uncorrected Energy
-5.7600
eV/atom
Volume/atom
13.24
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.2349
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000550
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.250

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.5590
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.151%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1143
smaller = more stable mixing
VEC
7.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.270
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.659
Family
Ni-based Alloy
Matrix Element
Ni · 0.500

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-618929
Reference Citation

The crystal structure and related material properties of Ni2GeP were obtained from the Materials Project database (MP-ID: mp-618929, 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_Ni2GeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01047100
_cell_length_b   6.00461800
_cell_length_c   14.07701000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2GeP
_chemical_formula_sum   'Ni16 Ge8 P8'
_cell_volume   423.52042109
_cell_formula_units_Z   8
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  0.99118200  0.79212200  0.42606300  1.0
  Ni  Ni1  1  0.49118200  0.70787800  0.42606300  1.0
  Ni  Ni2  1  0.49334200  0.21834900  0.80869100  1.0
  Ni  Ni3  1  0.50665800  0.28165100  0.30869100  1.0
  Ni  Ni4  1  0.49118200  0.20787800  0.07393700  1.0
  Ni  Ni5  1  0.50665800  0.78165100  0.19130900  1.0
  Ni  Ni6  1  0.00665800  0.71834900  0.19130900  1.0
  Ni  Ni7  1  0.99118200  0.29212200  0.07393700  1.0
  Ni  Ni8  1  0.00881800  0.70787800  0.92606300  1.0
  Ni  Ni9  1  0.99334200  0.28165100  0.80869100  1.0
  Ni  Ni10  1  0.50881800  0.29212200  0.57393700  1.0
  Ni  Ni11  1  0.50881800  0.79212200  0.92606300  1.0
  Ni  Ni12  1  0.99334200  0.78165100  0.69130900  1.0
  Ni  Ni13  1  0.49334200  0.71834900  0.69130900  1.0
  Ni  Ni14  1  0.00665800  0.21834900  0.30869100  1.0
  Ni  Ni15  1  0.00881800  0.20787800  0.57393700  1.0
  Ge  Ge16  1  0.70228000  0.40709400  0.94018100  1.0
  Ge  Ge17  1  0.79772000  0.90709400  0.05981900  1.0
  Ge  Ge18  1  0.79772000  0.40709400  0.44018100  1.0
  Ge  Ge19  1  0.70228000  0.90709400  0.55981900  1.0
  Ge  Ge20  1  0.20228000  0.09290600  0.94018100  1.0
  Ge  Ge21  1  0.29772000  0.09290600  0.44018100  1.0
  Ge  Ge22  1  0.29772000  0.59290600  0.05981900  1.0
  Ge  Ge23  1  0.20228000  0.59290600  0.55981900  1.0
  P  P24  1  0.29238600  0.06691000  0.68355600  1.0
  P  P25  1  0.70761400  0.43309000  0.18355600  1.0
  P  P26  1  0.79238600  0.43309000  0.68355600  1.0
  P  P27  1  0.79238600  0.93309000  0.81644400  1.0
  P  P28  1  0.20761400  0.56691000  0.31644400  1.0
  P  P29  1  0.29238600  0.56691000  0.81644400  1.0
  P  P30  1  0.20761400  0.06691000  0.18355600  1.0
  P  P31  1  0.70761400  0.93309000  0.31644400  1.0
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