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Cu3Mo

Alexandria ALEX

Alex-ID: agm005492428 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu3Mo
Alex-ID
agm005492428
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.84
ų
Cell a
6.1385
Å
Cell b
6.1385
Å
Cell c
6.1385
Å
α angle
136.86
°
β angle
136.86
°
γ angle
62.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Mo
Cu
6.00 · 75.0%
Mo
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3495
eV/atom
Formation energy
0.3495
eV/atom
Corrected total energy
-43.8257
eV
Raw total energy
-43.8257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0523
eV
DOS at Fermi level
4.1571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1051_spg139

Decomposition

Mo Cu

Computed at

2023-03-18 20:44:36.562034

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: agm005492428).

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 agm005492428
data_agm005492428
_cell_length_a     6.13851
_cell_length_b     6.13851
_cell_length_c     6.13851
_cell_angle_alpha  136.85614
_cell_angle_beta   136.85614
_cell_angle_gamma  62.65947
_cell_volume       106.83595
_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 0.00000 0.50000 1.00000
  Cu2 Cu 0.12443 0.12443 0.00000 1.00000
  Cu3 Cu 0.87557 0.87557 0.00000 1.00000
  Cu4 Cu 0.75000 0.25000 0.50000 1.00000
  Cu5 Cu 0.25000 0.75000 0.50000 1.00000
  Cu6 Cu 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.38437 0.38437 0.00000 1.00000
  Mo2 Mo 0.61563 0.61563 0.00000 1.00000
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