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Cu3MoH8

Alexandria ALEX

Alex-ID: agm007757371 · Space group: P-1 (#2)

Basic Information

Formula
Cu3MoH8
Alex-ID
agm007757371
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
98.81
ų
Cell a
5.7880
Å
Cell b
5.0944
Å
Cell c
5.1875
Å
α angle
128.29
°
β angle
118.80
°
γ angle
86.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3MoH8
Cu
3.00 · 25.0%
Mo
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
0.1390
eV/atom
Corrected total energy
-47.5610
eV
Raw total energy
-47.5610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0689
eV
DOS at Fermi level
2.2109
Total magnetisation
0.9229
μB

Additional Information

Prototype ID

AB3C8_630_spg2

Decomposition

MoH Cu CuH4

Computed at

2024-02-09 05:13:49

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: agm007757371).

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 agm007757371
data_agm007757371
_cell_length_a     5.78801
_cell_length_b     5.09442
_cell_length_c     5.18748
_cell_angle_alpha  128.28823
_cell_angle_beta   118.80062
_cell_angle_gamma  86.42386
_cell_volume       98.81390
_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 0.52888 0.20022 0.83423 1.00000
  Cu2 Cu 0.47112 0.79978 0.16577 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  H1 H 0.11775 0.41386 0.20812 1.00000
  H2 H 0.69167 0.24196 0.61663 1.00000
  H3 H 0.88225 0.58614 0.79188 1.00000
  H4 H 0.32065 0.40947 0.67360 1.00000
  H5 H 0.67935 0.59053 0.32640 1.00000
  H6 H 0.70044 0.97781 0.99297 1.00000
  H7 H 0.29956 0.02219 0.00703 1.00000
  H8 H 0.30833 0.75804 0.38337 1.00000
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