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GaMo2H2C

Alexandria ALEX

Alex-ID: agm073028678 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
GaMo2H2C
Alex-ID
agm073028678
Elements
4
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
140.21
ų
Cell a
2.9931
Å
Cell b
2.9931
Å
Cell c
18.0722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaMo2H2C
Ga
2.00 · 16.7%
Mo
4.00 · 33.3%
H
4.00 · 33.3%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3605
eV/atom
Formation energy
0.1140
eV/atom
Corrected total energy
-79.4215
eV
Raw total energy
-79.4215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_987_spg194

Decomposition

Ga4Mo Mo2C GaMo3 H4C

Computed at

2024-10-28 21:07:56

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: agm073028678).

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 agm073028678
data_agm073028678
_cell_length_a     2.99312
_cell_length_b     2.99312
_cell_length_c     18.07223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       140.21360
_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 0.33333 0.66667 0.75000 1.00000
  Ga2 Ga 0.66667 0.33333 0.25000 1.00000
  Mo1 Mo 0.33333 0.66667 0.43265 1.00000
  Mo2 Mo 0.66667 0.33333 0.56735 1.00000
  Mo3 Mo 0.66667 0.33333 0.93265 1.00000
  Mo4 Mo 0.33333 0.66667 0.06735 1.00000
  H1 H 0.33333 0.66667 0.62531 1.00000
  H2 H 0.66667 0.33333 0.37469 1.00000
  H3 H 0.66667 0.33333 0.12531 1.00000
  H4 H 0.33333 0.66667 0.87469 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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