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VCuMo

Alexandria ALEX

Alex-ID: agm005694202 · Space group: P-3m1 (#164)

Basic Information

Formula
VCuMo
Alex-ID
agm005694202
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
84.12
ų
Cell a
4.2676
Å
Cell b
4.2657
Å
Cell c
6.8293
Å
α angle
108.31
°
β angle
71.90
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCuMo
V
2.00 · 33.3%
Cu
2.00 · 33.3%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2739
eV/atom
Formation energy
0.1840
eV/atom
Corrected total energy
-47.1150
eV
Raw total energy
-47.1150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.9022
Total magnetisation
1.1037
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Cu VMo

Computed at

2023-06-18 13:53:17.351651

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: agm005694202).

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 agm005694202
data_agm005694202
_cell_length_a     4.26760
_cell_length_b     4.26574
_cell_length_c     6.82930
_cell_angle_alpha  108.31337
_cell_angle_beta   71.89719
_cell_angle_gamma  60.03742
_cell_volume       84.11524
_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
  V1 V 0.87698 0.06116 0.66795 1.00000
  V2 V 0.35808 0.57870 0.18598 1.00000
  Cu1 Cu 0.37031 0.90080 0.84115 1.00000
  Cu2 Cu 0.86484 0.73899 0.01273 1.00000
  Mo1 Mo 0.87251 0.39790 0.33849 1.00000
  Mo2 Mo 0.36262 0.24188 0.51540 1.00000
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