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La3RhBr3

Alexandria ALEX

Alex-ID: agm047314018 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
La3RhBr3
Alex-ID
agm047314018
Elements
3
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
921.16
ų
Cell a
10.6166
Å
Cell b
10.6166
Å
Cell c
10.6166
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3RhBr3
La
12.00 · 42.9%
Rh
4.00 · 14.3%
Br
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4625
eV/atom
Corrected total energy
-149.5583
eV
Raw total energy
-149.5583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0814
eV
DOS at Fermi level
14.9408
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_79_spg214

Decomposition

La3RhBr3

Computed at

2024-12-20 21:29:14

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: agm047314018).

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 agm047314018
data_agm047314018
_cell_length_a     10.61660
_cell_length_b     10.61660
_cell_length_c     10.61660
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       921.15795
_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 0.26509 0.75000 0.23491 1.00000
  La2 La 0.01509 0.03018 0.26509 1.00000
  La3 La 0.23491 0.46982 0.48491 1.00000
  La4 La 0.75000 0.01509 0.48491 1.00000
  La5 La 0.46982 0.48491 0.23491 1.00000
  La6 La 0.48491 0.75000 0.01509 1.00000
  La7 La 0.75000 0.23491 0.26509 1.00000
  La8 La 0.03018 0.26509 0.01509 1.00000
  La9 La 0.48491 0.23491 0.46982 1.00000
  La10 La 0.23491 0.26509 0.75000 1.00000
  La11 La 0.26509 0.01509 0.03018 1.00000
  La12 La 0.01509 0.48491 0.75000 1.00000
  Rh1 Rh 0.50000 0.00000 0.25000 1.00000
  Rh2 Rh 0.25000 0.25000 0.25000 1.00000
  Rh3 Rh 0.00000 0.25000 0.50000 1.00000
  Rh4 Rh 0.25000 0.50000 0.00000 1.00000
  Br1 Br 0.99401 0.98803 0.74401 1.00000
  Br2 Br 0.74401 0.25000 0.75599 1.00000
  Br3 Br 0.50599 0.25000 0.99401 1.00000
  Br4 Br 0.51197 0.50599 0.75599 1.00000
  Br5 Br 0.25000 0.75599 0.74401 1.00000
  Br6 Br 0.75599 0.51197 0.50599 1.00000
  Br7 Br 0.25000 0.99401 0.50599 1.00000
  Br8 Br 0.98803 0.74401 0.99401 1.00000
  Br9 Br 0.99401 0.50599 0.25000 1.00000
  Br10 Br 0.74401 0.99401 0.98803 1.00000
  Br11 Br 0.75599 0.74401 0.25000 1.00000
  Br12 Br 0.50599 0.75599 0.51197 1.00000
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