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Cr2Mo3

Alexandria ALEX

Alex-ID: agm005506898 · Space group: Fddd (#70)

Basic Information

Formula
Cr2Mo3
Alex-ID
agm005506898
Elements
2
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
144.95
ų
Cell a
7.7195
Å
Cell b
6.9180
Å
Cell c
5.0501
Å
α angle
78.63
°
β angle
61.47
°
γ angle
39.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Mo3
Cr
4.00 · 40.0%
Mo
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2556
eV/atom
Formation energy
0.2556
eV/atom
Corrected total energy
-100.9238
eV
Raw total energy
-100.9238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
8.5319
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Mo Cr

Computed at

2023-03-20 05:16:46.959022

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: agm005506898).

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 agm005506898
data_agm005506898
_cell_length_a     7.71953
_cell_length_b     6.91803
_cell_length_c     5.05013
_cell_angle_alpha  78.63289
_cell_angle_beta   61.47310
_cell_angle_gamma  39.89401
_cell_volume       144.95268
_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 0.95096 0.95096 0.54904 1.00000
  Cr2 Cr 0.54904 0.54904 0.95096 1.00000
  Cr3 Cr 0.29904 0.29904 0.70096 1.00000
  Cr4 Cr 0.70096 0.70096 0.29904 1.00000
  Mo1 Mo 0.89604 0.89604 0.10396 1.00000
  Mo2 Mo 0.10396 0.10396 0.89604 1.00000
  Mo3 Mo 0.35396 0.35396 0.14604 1.00000
  Mo4 Mo 0.14604 0.14604 0.35396 1.00000
  Mo5 Mo 0.50000 0.50000 0.50000 1.00000
  Mo6 Mo 0.75000 0.75000 0.75000 1.00000
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