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CaCr2Sb

Alexandria ALEX

Alex-ID: agm002811359 · Space group: I4_1/amd (#141)

Basic Information

Formula
CaCr2Sb
Alex-ID
agm002811359
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
194.14
ų
Cell a
4.5176
Å
Cell b
4.5176
Å
Cell c
10.0349
Å
α angle
76.99
°
β angle
76.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCr2Sb
Sb
2.00 · 25.0%
Ca
2.00 · 25.0%
Cr
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0133
eV/atom
Formation energy
0.5538
eV/atom
Corrected total energy
-46.3117
eV
Raw total energy
-46.3117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
10.5275
Total magnetisation
6.8879
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Cr CaSb

Computed at

2017-01-15 15:04:49

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: agm002811359).

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 agm002811359
data_agm002811359
_cell_length_a     4.51756
_cell_length_b     4.51756
_cell_length_c     10.03492
_cell_angle_alpha  76.99171
_cell_angle_beta   76.99171
_cell_angle_gamma  90.00000
_cell_volume       194.14320
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 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
  Cr1 Cr 0.86750 0.12500 0.25000 1.00000
  Cr2 Cr 0.88250 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.13250 0.75000 1.00000
  Cr4 Cr 0.87500 0.11750 0.75000 1.00000
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