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U2In5Br12

Alexandria ALEX

Alex-ID: agm005646937 · Space group: C2/m (#12)

Basic Information

Formula
U2In5Br12
Alex-ID
agm005646937
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
787.61
ų
Cell a
8.5191
Å
Cell b
10.0387
Å
Cell c
10.7969
Å
α angle
107.70
°
β angle
90.00
°
γ angle
115.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2In5Br12
U
2.00 · 10.5%
In
5.00 · 26.3%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.9276
eV/atom
Corrected total energy
-74.1236
eV
Raw total energy
-74.1236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
14.9680
Total magnetisation
-5.0000
μB

Additional Information

Prototype ID

A2B5C12_164_spg12

Decomposition

U(InBr3)2 In

Computed at

2023-06-23 03:56:23.641524

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: agm005646937).

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 agm005646937
data_agm005646937
_cell_length_a     8.51913
_cell_length_b     10.03870
_cell_length_c     10.79690
_cell_angle_alpha  107.69519
_cell_angle_beta   90.00000
_cell_angle_gamma  115.10727
_cell_volume       787.60640
_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 0.74852 1.00000 0.00000 1.00000
  U2 U 0.25148 0.00000 1.00000 1.00000
  In1 In 0.27987 0.55974 0.62265 1.00000
  In2 In 0.32053 0.64106 0.23532 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.67947 0.35894 0.76468 1.00000
  In5 In 0.72013 0.44026 0.37735 1.00000
  Br1 Br 0.00741 0.01481 0.18540 1.00000
  Br2 Br 0.09774 0.67979 0.92499 1.00000
  Br3 Br 0.58205 0.67979 0.92499 1.00000
  Br4 Br 0.11168 0.71339 0.44966 1.00000
  Br5 Br 0.60171 0.71339 0.44966 1.00000
  Br6 Br 0.49223 0.98446 0.81040 1.00000
  Br7 Br 0.50777 0.01554 0.18960 1.00000
  Br8 Br 0.88832 0.28661 0.55034 1.00000
  Br9 Br 0.39829 0.28661 0.55034 1.00000
  Br10 Br 0.90226 0.32021 0.07501 1.00000
  Br11 Br 0.41795 0.32021 0.07501 1.00000
  Br12 Br 0.99259 0.98519 0.81460 1.00000
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