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LaCr3

Alexandria ALEX

Alex-ID: agm002145205 · Space group: R-3m (#166)

Basic Information

Formula
LaCr3
Alex-ID
agm002145205
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.87
ų
Cell a
5.7878
Å
Cell b
5.7883
Å
Cell c
8.3453
Å
α angle
69.70
°
β angle
69.71
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCr3
Cr
9.00 · 75.0%
La
3.00 · 25.0%

Energy & Stability

Energy above hull
0.4170
eV/atom
Formation energy
0.4170
eV/atom
Corrected total energy
-96.3893
eV
Raw total energy
-96.3893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
8.7899
Total magnetisation
9.5837
μB

Additional Information

Prototype ID

AB3_50_spg166

Decomposition

Cr La

Computed at

2018-06-11 23:05:30

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: agm002145205).

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 agm002145205
data_agm002145205
_cell_length_a     5.78776
_cell_length_b     5.78834
_cell_length_c     8.34528
_cell_angle_alpha  69.70375
_cell_angle_beta   69.71021
_cell_angle_gamma  60.00327
_cell_volume       221.86579
_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
  Cr1 Cr 0.91420 0.42799 0.23004 1.00000
  Cr2 Cr 0.42778 0.42799 0.23004 1.00000
  Cr3 Cr 0.57216 0.08554 0.77014 1.00000
  Cr4 Cr 0.08580 0.57201 0.76996 1.00000
  Cr5 Cr 0.42784 0.91446 0.22986 1.00000
  Cr6 Cr 0.57222 0.57201 0.76996 1.00000
  Cr7 Cr 0.33309 0.33376 0.00005 1.00000
  Cr8 Cr 0.66691 0.66624 0.99995 1.00000
  Cr9 Cr 0.50000 0.50000 0.50000 1.00000
  La1 La 0.14800 0.14788 0.55613 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.85200 0.85212 0.44387 1.00000
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