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CaCr2Mo

Alexandria ALEX

Alex-ID: agm002811348 · Space group: I4_1/amd (#141)

Basic Information

Formula
CaCr2Mo
Alex-ID
agm002811348
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
183.54
ų
Cell a
4.7223
Å
Cell b
4.7223
Å
Cell c
8.8823
Å
α angle
74.58
°
β angle
74.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCr2Mo
Cr
4.00 · 50.0%
Mo
2.00 · 25.0%
Ca
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2014
eV/atom
Formation energy
1.2014
eV/atom
Corrected total energy
-54.5488
eV
Raw total energy
-54.5488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3634
Total magnetisation
5.9861
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Ca Cr Mo

Computed at

2017-01-15 13:35:15

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: agm002811348).

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 agm002811348
data_agm002811348
_cell_length_a     4.72226
_cell_length_b     4.72226
_cell_length_c     8.88233
_cell_angle_alpha  74.58413
_cell_angle_beta   74.58413
_cell_angle_gamma  90.00000
_cell_volume       183.54453
_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 0.87501 0.12500 0.25000 1.00000
  Cr2 Cr 0.87499 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.12499 0.75000 1.00000
  Cr4 Cr 0.87500 0.12501 0.75000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
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