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LaErCBr

Alexandria ALEX

Alex-ID: agm005197166 · Space group: R3m (#160)

Basic Information

Formula
LaErCBr
Alex-ID
agm005197166
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
89.83
ų
Cell a
3.7261
Å
Cell b
3.7293
Å
Cell c
7.7659
Å
α angle
90.00
°
β angle
103.91
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaErCBr
La
1.00 · 25.0%
Er
1.00 · 25.0%
C
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.9256
eV/atom
Corrected total energy
-24.0894
eV
Raw total energy
-24.0894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
2.2039
Total magnetisation
-0.0242
μB

Additional Information

Prototype ID

ABCD_431_spg160

Decomposition

Er2C La3C2Br3 La4C2Br5 La

Computed at

2022-07-10 10:17:13.117921

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: agm005197166).

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 agm005197166
data_agm005197166
_cell_length_a     3.72606
_cell_length_b     3.72933
_cell_length_c     7.76591
_cell_angle_alpha  90.00082
_cell_angle_beta   103.90922
_cell_angle_gamma  119.95388
_cell_volume       89.82790
_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 0.51665 0.15580 0.68758 1.00000
  Er1 Er 0.09085 0.94341 0.04952 1.00000
  C1 C 0.31911 0.55765 0.89229 1.00000
  Br1 Br 0.95128 0.37393 0.34027 1.00000
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