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NiGeP

Alexandria ALEX

Alex-ID: agm005653408 · Space group: P2_1/c (#14)

Basic Information

Formula
NiGeP
Alex-ID
agm005653408
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
176.85
ų
Cell a
5.8285
Å
Cell b
5.9293
Å
Cell c
5.9290
Å
α angle
120.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiGeP
Ni
4.00 · 33.3%
Ge
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.2808
eV/atom
Corrected total energy
-66.6145
eV
Raw total energy
-66.6145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
1.8468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_502_spg14

Decomposition

Ni5P4 Ge NiP2

Computed at

2023-06-18 06:36:30.582953

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653408).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005653408
data_agm005653408
_cell_length_a     5.82849
_cell_length_b     5.92934
_cell_length_c     5.92897
_cell_angle_alpha  120.33272
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.85042
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ni1 Ni 0.01444 0.26981 0.27699 1.00000
  Ni2 Ni 0.48556 0.76981 0.27699 1.00000
  Ni3 Ni 0.98556 0.73019 0.72301 1.00000
  Ni4 Ni 0.51444 0.23019 0.72301 1.00000
  Ge1 Ge 0.63457 0.33976 0.16228 1.00000
  Ge2 Ge 0.36543 0.66024 0.83772 1.00000
  Ge3 Ge 0.86543 0.83976 0.16228 1.00000
  Ge4 Ge 0.13457 0.16024 0.83772 1.00000
  P1 P 0.63025 0.83891 0.65955 1.00000
  P2 P 0.36975 0.16109 0.34045 1.00000
  P3 P 0.13025 0.66109 0.34045 1.00000
  P4 P 0.86975 0.33891 0.65955 1.00000
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