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La3Ir2Br

Alexandria ALEX

Alex-ID: agm005802377 · Space group: Cmcm (#63)

Basic Information

Formula
La3Ir2Br
Alex-ID
agm005802377
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
345.41
ų
Cell a
4.3267
Å
Cell b
8.5833
Å
Cell c
9.6112
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ir2Br
La
6.00 · 50.0%
Ir
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3214
eV/atom
Formation energy
-0.7482
eV/atom
Corrected total energy
-77.3329
eV
Raw total energy
-77.3329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
10.1561
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

La2IrBr LaIr

Computed at

2023-08-07 06:25:31.084959

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: agm005802377).

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 agm005802377
data_agm005802377
_cell_length_a     4.32672
_cell_length_b     8.58330
_cell_length_c     9.61122
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99994
_cell_angle_gamma  104.59844
_cell_volume       345.41363
_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 0.60954 0.21908 0.05430 1.00000
  La2 La 0.12201 0.24402 0.75000 1.00000
  La3 La 0.60954 0.21908 0.44570 1.00000
  La4 La 0.87799 0.75598 0.25000 1.00000
  La5 La 0.39046 0.78092 0.94570 1.00000
  La6 La 0.39046 0.78092 0.55430 1.00000
  Ir1 Ir 0.00000 0.00000 1.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.48226 0.96453 0.25000 1.00000
  Ir4 Ir 0.51774 0.03547 0.75000 1.00000
  Br1 Br 0.22097 0.44195 0.25000 1.00000
  Br2 Br 0.77903 0.55805 0.75000 1.00000
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