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GaNi7(GeSb)2

Alexandria ALEX

Alex-ID: agm004590337 · Space group: C2/m (#12)

Basic Information

Formula
GaNi7(GeSb)2
Alex-ID
agm004590337
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.25
ų
Cell a
3.6634
Å
Cell b
3.6634
Å
Cell c
13.5806
Å
α angle
85.79
°
β angle
85.79
°
γ angle
90.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaNi7(GeSb)2
Ga
1.00 · 8.3%
Ni
7.00 · 58.3%
Ge
2.00 · 16.7%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1913
eV/atom
Formation energy
-0.1216
eV/atom
Corrected total energy
-62.4555
eV
Raw total energy
-62.4555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

Ga9Ni13 Ni3Ge NiSb Ni5Ge3

Computed at

2022-06-25 16:14:03.320743

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: agm004590337).

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 agm004590337
data_agm004590337
_cell_length_a     3.66337
_cell_length_b     3.66337
_cell_length_c     13.58065
_cell_angle_alpha  85.79050
_cell_angle_beta   85.79050
_cell_angle_gamma  90.62779
_cell_volume       181.24982
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.36799 0.36799 0.41845 1.00000
  Ni3 Ni 0.63201 0.63201 0.58155 1.00000
  Ni4 Ni 0.96276 0.46399 0.12801 1.00000
  Ni5 Ni 0.46399 0.96276 0.12801 1.00000
  Ni6 Ni 0.53601 0.03724 0.87199 1.00000
  Ni7 Ni 0.03724 0.53601 0.87199 1.00000
  Ge1 Ge 0.56997 0.56997 0.75903 1.00000
  Ge2 Ge 0.43003 0.43003 0.24097 1.00000
  Sb1 Sb 0.86578 0.86578 0.39935 1.00000
  Sb2 Sb 0.13422 0.13422 0.60065 1.00000
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