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CaCr7

Alexandria ALEX

Alex-ID: agm005488931 · Space group: Fm-3m (#225)

Basic Information

Formula
CaCr7
Alex-ID
agm005488931
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
106.71
ų
Cell a
5.3240
Å
Cell b
5.3240
Å
Cell c
5.3240
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCr7
Ca
1.00 · 12.5%
Cr
7.00 · 87.5%

Energy & Stability

Energy above hull
0.9593
eV/atom
Formation energy
0.9593
eV/atom
Corrected total energy
-61.6917
eV
Raw total energy
-61.6917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1909
Total magnetisation
2.5639
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

Cr Ca

Computed at

2023-03-18 09:33:20.303635

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: agm005488931).

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 agm005488931
data_agm005488931
_cell_length_a     5.32403
_cell_length_b     5.32403
_cell_length_c     5.32403
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       106.71060
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  Cr5 Cr 0.00000 0.50000 0.50000 1.00000
  Cr6 Cr 0.00000 0.00000 0.50000 1.00000
  Cr7 Cr 0.50000 0.50000 0.50000 1.00000
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