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La3Rh2Br

Alexandria ALEX

Alex-ID: agm005802459 · Space group: Cmcm (#63)

Basic Information

Formula
La3Rh2Br
Alex-ID
agm005802459
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
342.60
ų
Cell a
4.2699
Å
Cell b
8.2755
Å
Cell c
10.0353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Rh2Br
La
6.00 · 50.0%
Rh
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2792
eV/atom
Formation energy
-0.7730
eV/atom
Corrected total energy
-71.5916
eV
Raw total energy
-71.5916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
10.8503
Total magnetisation
0.9825
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

La2RhBr LaRh

Computed at

2023-08-07 07:07:25.584259

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: agm005802459).

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 agm005802459
data_agm005802459
_cell_length_a     4.26986
_cell_length_b     8.27547
_cell_length_c     10.03530
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  104.95041
_cell_volume       342.59536
_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 0.61446 0.22892 0.05583 1.00000
  La2 La 0.11800 0.23600 0.75000 1.00000
  La3 La 0.61446 0.22892 0.44417 1.00000
  La4 La 0.88200 0.76400 0.25000 1.00000
  La5 La 0.38554 0.77108 0.94417 1.00000
  La6 La 0.38554 0.77108 0.55583 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.48692 0.97383 0.25000 1.00000
  Rh4 Rh 0.51308 0.02617 0.75000 1.00000
  Br1 Br 0.22194 0.44387 0.25000 1.00000
  Br2 Br 0.77806 0.55613 0.75000 1.00000
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