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CrMo4

Alexandria ALEX

Alex-ID: agm005410100 · Space group: I4/mmm (#139)

Basic Information

Formula
CrMo4
Alex-ID
agm005410100
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.23
ų
Cell a
6.1689
Å
Cell b
6.1689
Å
Cell c
6.1689
Å
α angle
140.49
°
β angle
140.49
°
γ angle
57.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrMo4
Cr
1.00 · 20.0%
Mo
4.00 · 80.0%

Energy & Stability

Energy above hull
0.9851
eV/atom
Formation energy
0.9851
eV/atom
Corrected total energy
-48.0222
eV
Raw total energy
-48.0222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7509
Total magnetisation
3.8861
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Mo Cr

Computed at

2023-03-17 13:01:52.400694

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: agm005410100).

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 agm005410100
data_agm005410100
_cell_length_a     6.16894
_cell_length_b     6.16894
_cell_length_c     6.16894
_cell_angle_alpha  140.48935
_cell_angle_beta   140.48935
_cell_angle_gamma  57.11104
_cell_volume       94.23341
_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 0.25000 0.75000 0.50000 1.00000
  Mo2 Mo 0.61616 0.61616 0.00000 1.00000
  Mo3 Mo 0.38384 0.38384 0.00000 1.00000
  Mo4 Mo 0.75000 0.25000 0.50000 1.00000
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