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CrMo8

Alexandria ALEX

Alex-ID: agm005548643 · Space group: I4/mmm (#139)

Basic Information

Formula
CrMo8
Alex-ID
agm005548643
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.91
ų
Cell a
3.1460
Å
Cell b
6.8284
Å
Cell c
6.8284
Å
α angle
86.96
°
β angle
76.68
°
γ angle
76.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrMo8
Cr
1.00 · 11.1%
Mo
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
0.0121
eV/atom
Corrected total energy
-96.1633
eV
Raw total energy
-96.1633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
4.5570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

Mo Cr

Computed at

2023-05-29 10:47:34.766782

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: agm005548643).

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 agm005548643
data_agm005548643
_cell_length_a     3.14600
_cell_length_b     6.82842
_cell_length_c     6.82842
_cell_angle_alpha  86.95810
_cell_angle_beta   76.68166
_cell_angle_gamma  76.68167
_cell_volume       138.90542
_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 0.66378 1.00000 0.67245 1.00000
  Mo2 Mo 0.33622 0.00000 0.32755 1.00000
  Mo3 Mo 0.33116 0.66884 0.66884 1.00000
  Mo4 Mo 0.66378 0.67245 1.00000 1.00000
  Mo5 Mo 1.00000 0.66884 0.33116 1.00000
  Mo6 Mo 0.33622 0.32755 0.00000 1.00000
  Mo7 Mo 0.66884 0.33116 0.33116 1.00000
  Mo8 Mo 0.00000 0.33116 0.66884 1.00000
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