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HoGaGe

Alexandria ALEX

Alex-ID: agm005642902 · Space group: Cmcm (#63)

Basic Information

Formula
HoGaGe
Alex-ID
agm005642902
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
123.09
ų
Cell a
4.1387
Å
Cell b
5.5513
Å
Cell c
5.7738
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoGaGe
Ho
2.00 · 33.3%
Ga
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.6124
eV/atom
Corrected total energy
-28.1249
eV
Raw total energy
-28.1249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0549
eV
DOS at Fermi level
1.7168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7752_spg40

Decomposition

Ho4Ga2Ge5 HoGa3

Computed at

2023-06-17 09:02:45.619078

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: agm005642902).

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 agm005642902
data_agm005642902
_cell_length_a     4.13870
_cell_length_b     5.55133
_cell_length_c     5.77385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.88630
_cell_volume       123.09476
_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
  Ho1 Ho 0.17789 0.35579 0.75000 1.00000
  Ho2 Ho 0.82211 0.64421 0.25000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.11707 0.23413 0.25000 1.00000
  Ge2 Ge 0.88293 0.76587 0.75000 1.00000
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