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U(InBr2)3

Alexandria ALEX

Alex-ID: agm005961492 · Space group: R-3m (#166)

Basic Information

Formula
U(InBr2)3
Alex-ID
agm005961492
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
461.85
ų
Cell a
8.1726
Å
Cell b
8.1747
Å
Cell c
9.2648
Å
α angle
116.06
°
β angle
116.14
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(InBr2)3
U
1.00 · 10.0%
In
3.00 · 30.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-0.8719
eV/atom
Corrected total energy
-38.3534
eV
Raw total energy
-38.3534
eV

Electronic Structure

Indirect band gap
0.4684
eV
Direct band gap
0.4917
eV
DOS at Fermi level
1.0049
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C6_140_spg166

Decomposition

U(InBr3)2 In

Computed at

2023-09-07 13:41:24

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: agm005961492).

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 agm005961492
data_agm005961492
_cell_length_a     8.17256
_cell_length_b     8.17469
_cell_length_c     9.26476
_cell_angle_alpha  116.05626
_cell_angle_beta   116.13552
_cell_angle_gamma  60.02920
_cell_volume       461.85487
_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
  U1 U 0.99999 0.00000 1.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.68458 0.69287 0.06233 1.00000
  In3 In 0.31542 0.30715 0.93766 1.00000
  Br1 Br 0.72918 0.23424 0.20433 1.00000
  Br2 Br 0.76232 0.27629 0.80009 1.00000
  Br3 Br 0.75870 0.76619 0.79558 1.00000
  Br4 Br 0.23766 0.72372 0.19990 1.00000
  Br5 Br 0.24129 0.23381 0.20441 1.00000
  Br6 Br 0.27081 0.76576 0.79566 1.00000
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