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Cu2MoH8Pt

Alexandria ALEX

Alex-ID: agm007757410 · Space group: P-1 (#2)

Basic Information

Formula
Cu2MoH8Pt
Alex-ID
agm007757410
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
93.59
ų
Cell a
5.2859
Å
Cell b
5.3446
Å
Cell c
4.4685
Å
α angle
91.06
°
β angle
88.56
°
γ angle
47.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2MoH8Pt
Cu
2.00 · 16.7%
Mo
1.00 · 8.3%
H
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1452
eV/atom
Formation energy
0.0726
eV/atom
Corrected total energy
-50.2853
eV
Raw total energy
-50.2853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
2.1153
Total magnetisation
0.6147
μB

Additional Information

Prototype ID

ABC2D8_1151_spg2

Decomposition

CuH4 MoPt

Computed at

2024-02-09 02:49:10

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: agm007757410).

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 agm007757410
data_agm007757410
_cell_length_a     5.28592
_cell_length_b     5.34464
_cell_length_c     4.46853
_cell_angle_alpha  91.05781
_cell_angle_beta   88.55781
_cell_angle_gamma  47.94035
_cell_volume       93.59206
_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 0.81379 0.81471 0.48154 1.00000
  Cu2 Cu 0.18621 0.18529 0.51846 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  H1 H 0.10775 0.66179 0.75833 1.00000
  H2 H 0.16317 0.63984 0.21759 1.00000
  H3 H 0.89225 0.33821 0.24167 1.00000
  H4 H 0.48282 0.19222 0.67280 1.00000
  H5 H 0.51718 0.80778 0.32720 1.00000
  H6 H 0.60600 0.18921 0.17837 1.00000
  H7 H 0.39400 0.81079 0.82163 1.00000
  H8 H 0.83683 0.36016 0.78241 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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