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Ho2Ga2Mo2C

Alexandria ALEX

Alex-ID: agm025889130 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Ga2Mo2C
Alex-ID
agm025889130
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.04
ų
Cell a
5.9366
Å
Cell b
5.9366
Å
Cell c
7.4260
Å
α angle
58.78
°
β angle
121.22
°
γ angle
144.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Ga2Mo2C
Ho
2.00 · 28.6%
Ga
2.00 · 28.6%
Mo
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4322
eV/atom
Corrected total energy
-49.1269
eV
Raw total energy
-49.1269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0713
eV
DOS at Fermi level
3.7924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

Ho2Ga2Mo2C

Computed at

2024-12-20 22:55:41

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: agm025889130).

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 agm025889130
data_agm025889130
_cell_length_a     5.93665
_cell_length_b     5.93665
_cell_length_c     7.42605
_cell_angle_alpha  58.77675
_cell_angle_beta   121.22325
_cell_angle_gamma  144.31795
_cell_volume       128.03835
_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 0.56849 0.43151 0.27835 1.00000
  Ho2 Ho 0.43151 0.56849 0.72165 1.00000
  Ga1 Ga 0.12985 0.87015 0.65074 1.00000
  Ga2 Ga 0.87015 0.12985 0.34926 1.00000
  Mo1 Mo 0.20130 0.79870 0.07183 1.00000
  Mo2 Mo 0.79870 0.20130 0.92817 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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