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Co2MoH8Au

Alexandria ALEX

Alex-ID: agm007757241 · Space group: P-1 (#2)

Basic Information

Formula
Co2MoH8Au
Alex-ID
agm007757241
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
92.66
ų
Cell a
2.7390
Å
Cell b
4.8390
Å
Cell c
7.3136
Å
α angle
85.30
°
β angle
91.05
°
γ angle
73.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2MoH8Au
Co
2.00 · 16.7%
Mo
1.00 · 8.3%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1035
eV/atom
Formation energy
0.0615
eV/atom
Corrected total energy
-53.5364
eV
Raw total energy
-53.5364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_39_spg2

Decomposition

MoH CoH Au H6Au

Computed at

2024-03-05 21:02:11.130772

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: agm007757241).

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 agm007757241
data_agm007757241
_cell_length_a     2.73896
_cell_length_b     4.83900
_cell_length_c     7.31359
_cell_angle_alpha  85.29548
_cell_angle_beta   91.04717
_cell_angle_gamma  73.75785
_cell_volume       92.66467
_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
  Co1 Co 0.70722 0.06441 0.34481 1.00000
  Co2 Co 0.29278 0.93559 0.65519 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  H1 H 0.67820 0.14693 0.56537 1.00000
  H2 H 0.87246 0.74156 0.27083 1.00000
  H3 H 0.32180 0.85307 0.43463 1.00000
  H4 H 0.15051 0.14904 0.21162 1.00000
  H5 H 0.84949 0.85096 0.78838 1.00000
  H6 H 0.52468 0.42669 0.31711 1.00000
  H7 H 0.47532 0.57331 0.68289 1.00000
  H8 H 0.12754 0.25844 0.72917 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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