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GdNiGe

Alexandria ALEX

Alex-ID: agm002169012 · Space group: Pnma (#62)

Basic Information

Formula
GdNiGe
Alex-ID
agm002169012
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
219.66
ų
Cell a
4.2837
Å
Cell b
7.0392
Å
Cell c
7.2846
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdNiGe
Ni
4.00 · 33.3%
Ge
4.00 · 33.3%
Gd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7667
eV/atom
Corrected total energy
-107.1287
eV
Raw total energy
-107.1287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
10.1271
Total magnetisation
28.2607
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

GdNiGe

Computed at

2018-07-26 06:05:10

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: agm002169012).

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 agm002169012
data_agm002169012
_cell_length_a     4.28374
_cell_length_b     7.03925
_cell_length_c     7.28460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.66199
_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 0.75000 0.80780 0.41725 1.00000
  Ni2 Ni 0.25000 0.19220 0.58275 1.00000
  Ni3 Ni 0.75000 0.30780 0.08275 1.00000
  Ni4 Ni 0.25000 0.69220 0.91725 1.00000
  Ge1 Ge 0.75000 0.19434 0.41189 1.00000
  Ge2 Ge 0.25000 0.80566 0.58811 1.00000
  Ge3 Ge 0.75000 0.69434 0.08811 1.00000
  Ge4 Ge 0.25000 0.30566 0.91189 1.00000
  Gd1 Gd 0.75000 0.51057 0.70533 1.00000
  Gd2 Gd 0.25000 0.48943 0.29467 1.00000
  Gd3 Gd 0.75000 0.01057 0.79467 1.00000
  Gd4 Gd 0.25000 0.98943 0.20533 1.00000
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