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CrMo3

Alexandria ALEX

Alex-ID: agm005494531 · Space group: I4/mmm (#139)

Basic Information

Formula
CrMo3
Alex-ID
agm005494531
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
122.41
ų
Cell a
9.4162
Å
Cell b
9.4162
Å
Cell c
9.4162
Å
α angle
157.48
°
β angle
157.48
°
γ angle
32.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrMo3
Cr
2.00 · 25.0%
Mo
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3524
eV/atom
Formation energy
0.3524
eV/atom
Corrected total energy
-81.4140
eV
Raw total energy
-81.4140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.4126
Total magnetisation
2.2484
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Mo Cr

Computed at

2023-03-18 19:34:07.959673

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: agm005494531).

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 agm005494531
data_agm005494531
_cell_length_a     9.41623
_cell_length_b     9.41623
_cell_length_c     9.41623
_cell_angle_alpha  157.47656
_cell_angle_beta   157.47656
_cell_angle_gamma  32.06507
_cell_volume       122.41265
_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 0.37429 0.37429 0.00000 1.00000
  Cr2 Cr 0.62571 0.62571 0.00000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.12449 0.12449 0.00000 1.00000
  Mo3 Mo 0.87551 0.87551 0.00000 1.00000
  Mo4 Mo 0.75000 0.25000 0.50000 1.00000
  Mo5 Mo 0.25000 0.75000 0.50000 1.00000
  Mo6 Mo 0.00000 0.50000 0.50000 1.00000
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