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La2Cr2Sb

Alexandria ALEX

Alex-ID: agm005411997 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Cr2Sb
Alex-ID
agm005411997
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
134.86
ų
Cell a
5.7335
Å
Cell b
5.7335
Å
Cell c
5.7335
Å
α angle
119.19
°
β angle
119.19
°
γ angle
91.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Cr2Sb
La
2.00 · 40.0%
Cr
2.00 · 40.0%
Sb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.8587
eV/atom
Formation energy
0.3109
eV/atom
Corrected total energy
-31.6694
eV
Raw total energy
-31.6694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6260
Total magnetisation
7.1935
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

La2Sb Cr

Computed at

2023-03-17 13:19:52.598126

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: agm005411997).

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 agm005411997
data_agm005411997
_cell_length_a     5.73354
_cell_length_b     5.73354
_cell_length_c     5.73354
_cell_angle_alpha  119.19462
_cell_angle_beta   119.19462
_cell_angle_gamma  91.40071
_cell_volume       134.85506
_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
  La1 La 0.25000 0.75000 0.50000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.65898 0.65898 0.00000 1.00000
  Cr2 Cr 0.34102 0.34102 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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