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LaCr3

Alexandria ALEX

Alex-ID: agm005490601 · Space group: I4/mmm (#139)

Basic Information

Formula
LaCr3
Alex-ID
agm005490601
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.58
ų
Cell a
9.6469
Å
Cell b
9.6469
Å
Cell c
9.6469
Å
α angle
154.88
°
β angle
154.88
°
γ angle
35.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCr3
La
2.00 · 25.0%
Cr
6.00 · 75.0%

Energy & Stability

Energy above hull
0.7037
eV/atom
Formation energy
0.7037
eV/atom
Corrected total energy
-61.9656
eV
Raw total energy
-61.9656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5011
Total magnetisation
7.9245
μB

Additional Information

Prototype ID

AB3_968_spg139

Decomposition

Cr La

Computed at

2023-03-18 21:02:27.661695

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: agm005490601).

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 agm005490601
data_agm005490601
_cell_length_a     9.64689
_cell_length_b     9.64689
_cell_length_c     9.64689
_cell_angle_alpha  154.88103
_cell_angle_beta   154.88103
_cell_angle_gamma  35.82029
_cell_volume       161.57727
_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 0.37641 0.37641 0.00000 1.00000
  La2 La 0.62359 0.62359 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.17962 0.17962 0.00000 1.00000
  Cr3 Cr 0.82038 0.82038 0.00000 1.00000
  Cr4 Cr 0.75000 0.25000 0.50000 1.00000
  Cr5 Cr 0.25000 0.75000 0.50000 1.00000
  Cr6 Cr 0.00000 0.50000 0.50000 1.00000
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