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Cr3Mo2

Alexandria ALEX

Alex-ID: agm005506650 · Space group: Fdd2 (#43)

Basic Information

Formula
Cr3Mo2
Alex-ID
agm005506650
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
137.20
ų
Cell a
7.4385
Å
Cell b
6.5136
Å
Cell c
5.1320
Å
α angle
78.41
°
β angle
59.07
°
γ angle
42.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Mo2
Cr
6.00 · 60.0%
Mo
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3595
eV/atom
Formation energy
0.3595
eV/atom
Corrected total energy
-97.4695
eV
Raw total energy
-97.4695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0758
eV
DOS at Fermi level
10.7012
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Mo Cr

Computed at

2023-03-20 05:21:00.026564

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: agm005506650).

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 agm005506650
data_agm005506650
_cell_length_a     7.43853
_cell_length_b     6.51360
_cell_length_c     5.13197
_cell_angle_alpha  78.40934
_cell_angle_beta   59.07051
_cell_angle_gamma  42.52014
_cell_volume       137.19919
_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 0.45732 0.31770 0.42036 1.00000
  Cr2 Cr 0.80462 0.42036 0.31770 1.00000
  Cr3 Cr 0.93230 0.79268 0.44538 1.00000
  Cr4 Cr 0.82964 0.44538 0.79268 1.00000
  Cr5 Cr 0.96306 0.03694 0.03694 1.00000
  Cr6 Cr 0.21306 0.28694 0.28694 1.00000
  Mo1 Mo 0.50581 0.39021 0.83479 1.00000
  Mo2 Mo 0.26919 0.83479 0.39021 1.00000
  Mo3 Mo 0.85979 0.74419 0.98081 1.00000
  Mo4 Mo 0.41521 0.98081 0.74419 1.00000
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