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Ca2LaBr6

Alexandria ALEX

Alex-ID: agm003498043 · Space group: C2/m (#12)

Basic Information

Formula
Ca2LaBr6
Alex-ID
agm003498043
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.12
ų
Cell a
4.2804
Å
Cell b
7.7451
Å
Cell c
11.1070
Å
α angle
93.62
°
β angle
90.00
°
γ angle
106.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2LaBr6
Ca
2.00 · 22.2%
La
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-1.8050
eV/atom
Corrected total energy
-35.2142
eV
Raw total energy
-35.2141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
4.9293
Total magnetisation
0.4554
μB

Additional Information

Prototype ID

AB2C6_131_spg2

Decomposition

La2Br5 La CaBr2

Computed at

2022-02-23 16:29:19.600115

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: agm003498043).

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 agm003498043
data_agm003498043
_cell_length_a     4.28043
_cell_length_b     7.74511
_cell_length_c     11.10697
_cell_angle_alpha  93.61675
_cell_angle_beta   90.00000
_cell_angle_gamma  106.04137
_cell_volume       353.12207
_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
  Ca1 Ca 0.74485 0.48970 0.82524 1.00000
  Ca2 Ca 0.25515 0.51030 0.17476 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.91324 0.82649 0.73491 1.00000
  Br2 Br 0.84740 0.69481 0.07037 1.00000
  Br3 Br 0.15260 0.30519 0.92963 1.00000
  Br4 Br 0.63826 0.27652 0.60229 1.00000
  Br5 Br 0.36174 0.72348 0.39771 1.00000
  Br6 Br 0.08676 0.17351 0.26509 1.00000
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