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CaCr

Alexandria ALEX

Alex-ID: agm004448652 · Space group: I4/m (#87)

Basic Information

Formula
CaCr
Alex-ID
agm004448652
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
384.15
ų
Cell a
11.1082
Å
Cell b
11.1082
Å
Cell c
3.1133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCr
Ca
8.00 · 50.0%
Cr
8.00 · 50.0%

Energy & Stability

Energy above hull
0.7121
eV/atom
Formation energy
0.7121
eV/atom
Corrected total energy
-81.6098
eV
Raw total energy
-81.6098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
23.4497
Total magnetisation
4.8425
μB

Additional Information

Prototype ID

AB_2162_spg87

Decomposition

Cr Ca

Computed at

2022-05-29 14:54:13.425234

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: agm004448652).

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 agm004448652
data_agm004448652
_cell_length_a     11.10816
_cell_length_b     11.10816
_cell_length_c     3.11327
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.15008
_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 0.18609 0.11815 0.00000 1.00000
  Ca2 Ca 0.81391 0.88185 0.00000 1.00000
  Ca3 Ca 0.88185 0.18609 0.00000 1.00000
  Ca4 Ca 0.11815 0.81391 0.00000 1.00000
  Ca5 Ca 0.68609 0.61815 0.50000 1.00000
  Ca6 Ca 0.31391 0.38185 0.50000 1.00000
  Ca7 Ca 0.38185 0.68609 0.50000 1.00000
  Ca8 Ca 0.61815 0.31391 0.50000 1.00000
  Cr1 Cr 0.40284 0.93956 0.00000 1.00000
  Cr2 Cr 0.59716 0.06044 0.00000 1.00000
  Cr3 Cr 0.06044 0.40284 0.00000 1.00000
  Cr4 Cr 0.93956 0.59716 0.00000 1.00000
  Cr5 Cr 0.90284 0.43956 0.50000 1.00000
  Cr6 Cr 0.09716 0.56044 0.50000 1.00000
  Cr7 Cr 0.56044 0.90284 0.50000 1.00000
  Cr8 Cr 0.43956 0.09716 0.50000 1.00000
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