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CuMo3

Alexandria ALEX

Alex-ID: agm005492432 · Space group: I4/mmm (#139)

Basic Information

Formula
CuMo3
Alex-ID
agm005492432
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
119.48
ų
Cell a
8.1656
Å
Cell b
8.1656
Å
Cell c
8.1656
Å
α angle
152.04
°
β angle
152.04
°
γ angle
39.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuMo3
Cu
2.00 · 25.0%
Mo
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2400
eV/atom
Formation energy
0.2400
eV/atom
Corrected total energy
-71.3864
eV
Raw total energy
-71.3864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
5.7556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Mo Cu

Computed at

2023-03-18 20:43:35.388383

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: agm005492432).

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 agm005492432
data_agm005492432
_cell_length_a     8.16557
_cell_length_b     8.16557
_cell_length_c     8.16557
_cell_angle_alpha  152.03661
_cell_angle_beta   152.03661
_cell_angle_gamma  39.95984
_cell_volume       119.48041
_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 0.37465 0.37465 0.00000 1.00000
  Cu2 Cu 0.62535 0.62535 0.00000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.12202 0.12202 0.00000 1.00000
  Mo3 Mo 0.87798 0.87798 0.00000 1.00000
  Mo4 Mo 0.75000 0.25000 0.50000 1.00000
  Mo5 Mo 0.25000 0.75000 0.50000 1.00000
  Mo6 Mo 0.00000 0.50000 0.50000 1.00000
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