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NiGeAs

Alexandria ALEX

Alex-ID: agm005653394 · Space group: Pmn2_1 (#31)

Basic Information

Formula
NiGeAs
Alex-ID
agm005653394
Elements
3
Sites
6
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
96.12
ų
Cell a
2.9855
Å
Cell b
5.3566
Å
Cell c
6.0101
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiGeAs
Ni
2.00 · 33.3%
Ge
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.2150
eV/atom
Corrected total energy
-31.3913
eV
Raw total energy
-31.3913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_39_spg31

Decomposition

GeAs NiGe NiAs2

Computed at

2023-06-17 22:11:12.115316

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: agm005653394).

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 agm005653394
data_agm005653394
_cell_length_a     2.98555
_cell_length_b     5.35665
_cell_length_c     6.01011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       96.11690
_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 0.00000 0.25887 0.00451 1.00000
  Ni2 Ni 0.50000 0.74113 0.50451 1.00000
  Ge1 Ge 0.00000 0.06461 0.36605 1.00000
  Ge2 Ge 0.50000 0.93539 0.86605 1.00000
  As1 As 0.50000 0.57423 0.13714 1.00000
  As2 As 0.00000 0.42577 0.63714 1.00000
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