Navigation

HEAS Data Platform · Materials Science Database

Cu2MoH8Au

Alexandria ALEX

Alex-ID: agm007757416 · Space group: Cm (#8)

Basic Information

Formula
Cu2MoH8Au
Alex-ID
agm007757416
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
131.45
ų
Cell a
4.9128
Å
Cell b
4.9140
Å
Cell c
8.0301
Å
α angle
79.03
°
β angle
89.41
°
γ angle
44.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2MoH8Au
Cu
2.00 · 16.7%
Mo
1.00 · 8.3%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1904
eV/atom
Formation energy
0.1537
eV/atom
Corrected total energy
-46.5023
eV
Raw total energy
-46.5023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5290
eV
DOS at Fermi level
0.7817
Total magnetisation
0.9422
μB

Additional Information

Prototype ID

ABC2D8_1972_spg8

Decomposition

CuH4 MoH Cu2Au5 CuAu6

Computed at

2024-02-09 14:39:48

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: agm007757416).

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 agm007757416
data_agm007757416
_cell_length_a     4.91277
_cell_length_b     4.91403
_cell_length_c     8.03011
_cell_angle_alpha  79.03214
_cell_angle_beta   89.41274
_cell_angle_gamma  44.61586
_cell_volume       131.44847
_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
  Cu1 Cu 0.77348 0.10707 0.41779 1.00000
  Cu2 Cu 0.44148 0.55879 0.62973 1.00000
  Mo1 Mo 0.09820 0.33616 0.51194 1.00000
  H1 H 0.29370 0.93917 0.10004 1.00000
  H2 H 0.31226 0.33935 0.71536 1.00000
  H3 H 0.18864 0.87194 0.07340 1.00000
  H4 H 0.32813 0.31950 0.33632 1.00000
  H5 H 0.61064 0.77295 0.58530 1.00000
  H6 H 0.95896 0.09172 0.61229 1.00000
  H7 H 0.89745 0.74658 0.33627 1.00000
  H8 H 0.90386 0.33503 0.32058 1.00000
  Au1 Au 0.19322 0.08174 0.86097 1.00000
Get direct link