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CrMo5

Alexandria ALEX

Alex-ID: agm005482398 · Space group: F-43m (#216)

Basic Information

Formula
CrMo5
Alex-ID
agm005482398
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
98.82
ų
Cell a
5.1895
Å
Cell b
5.1895
Å
Cell c
5.1895
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrMo5
Cr
1.00 · 16.7%
Mo
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3954
eV/atom
Formation energy
0.3954
eV/atom
Corrected total energy
-61.4067
eV
Raw total energy
-61.4067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6960
Total magnetisation
3.5773
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

Mo Cr

Computed at

2023-03-20 16:19:55.546176

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: agm005482398).

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 agm005482398
data_agm005482398
_cell_length_a     5.18947
_cell_length_b     5.18947
_cell_length_c     5.18947
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       98.82181
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.62462 0.62462 0.12614 1.00000
  Mo2 Mo 0.25000 0.25000 0.25000 1.00000
  Mo3 Mo 0.62462 0.62462 0.62462 1.00000
  Mo4 Mo 0.12614 0.62462 0.62462 1.00000
  Mo5 Mo 0.62462 0.12614 0.62462 1.00000
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