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LuInBr3

Alexandria ALEX

Alex-ID: agm002201476 · Space group: P2_1/m (#11)

Basic Information

Formula
LuInBr3
Alex-ID
agm002201476
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
346.17
ų
Cell a
3.6781
Å
Cell b
8.9681
Å
Cell c
10.4951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuInBr3
Lu
2.00 · 20.0%
Br
6.00 · 60.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2844
eV/atom
Formation energy
-1.2076
eV/atom
Corrected total energy
-36.6950
eV
Raw total energy
-36.6950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
3.0197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_910_spg11

Decomposition

In LuBr3

Computed at

2018-07-09 11:27:41

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: agm002201476).

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 agm002201476
data_agm002201476
_cell_length_a     3.67805
_cell_length_b     8.96812
_cell_length_c     10.49513
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.45086
_cell_volume       346.17356
_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
  Lu1 Lu 0.50000 0.00000 0.00000 1.00000
  Lu2 Lu 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.99577 0.77676 0.44596 1.00000
  Br2 Br 0.00423 0.22324 0.55404 1.00000
  Br3 Br 0.00423 0.22324 0.94596 1.00000
  Br4 Br 0.99577 0.77676 0.05404 1.00000
  Br5 Br 0.49624 0.89958 0.75000 1.00000
  Br6 Br 0.50376 0.10042 0.25000 1.00000
  In1 In 0.02371 0.51864 0.75000 1.00000
  In2 In 0.97629 0.48136 0.25000 1.00000
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