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LaCoBr

Alexandria ALEX

Alex-ID: agm005662293 · Space group: Cm (#8)

Basic Information

Formula
LaCoBr
Alex-ID
agm005662293
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
169.08
ų
Cell a
4.0867
Å
Cell b
4.0863
Å
Cell c
11.9086
Å
α angle
81.01
°
β angle
80.12
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCoBr
La
2.00 · 33.3%
Co
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.9893
eV/atom
Corrected total energy
-33.3837
eV
Raw total energy
-33.3837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
3.2992
Total magnetisation
0.2667
μB

Additional Information

Prototype ID

ABC_724_spg160

Decomposition

La2Co2Br Co LaBr3

Computed at

2023-06-17 05:39:51.257892

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: agm005662293).

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 agm005662293
data_agm005662293
_cell_length_a     4.08671
_cell_length_b     4.08629
_cell_length_c     11.90865
_cell_angle_alpha  81.00749
_cell_angle_beta   80.11995
_cell_angle_gamma  59.99661
_cell_volume       169.08484
_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 0.04276 0.74381 0.17068 1.00000
  La2 La 0.16272 0.83373 0.84083 1.00000
  Co1 Co 0.43617 0.12190 0.00576 1.00000
  Co2 Co 0.76951 0.45521 0.00576 1.00000
  Br1 Br 0.55863 0.21418 0.66856 1.00000
  Br2 Br 0.31350 0.03001 0.34299 1.00000
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