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Cu3Mo5

Alexandria ALEX

Alex-ID: agm005498562 · Space group: Cmmm (#65)

Basic Information

Formula
Cu3Mo5
Alex-ID
agm005498562
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
115.92
ų
Cell a
5.5299
Å
Cell b
5.5299
Å
Cell c
3.7997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Mo5
Cu
3.00 · 37.5%
Mo
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2584
eV/atom
Formation energy
0.2584
eV/atom
Corrected total energy
-64.5680
eV
Raw total energy
-64.5680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8944
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

Mo Cu

Computed at

2023-03-18 19:59:35.349183

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: agm005498562).

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 agm005498562
data_agm005498562
_cell_length_a     5.52994
_cell_length_b     5.52994
_cell_length_c     3.79967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.95630
_cell_volume       115.91794
_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 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25733 0.25733 0.50000 1.00000
  Cu3 Cu 0.74267 0.74267 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  Mo3 Mo 0.50000 0.00000 0.00000 1.00000
  Mo4 Mo 0.75207 0.24793 0.50000 1.00000
  Mo5 Mo 0.24793 0.75207 0.50000 1.00000
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