Navigation

HEAS Data Platform · Materials Science Database

U2InCl11

Alexandria ALEX

Alex-ID: agm005745075 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
U2InCl11
Alex-ID
agm005745075
Elements
3
Sites
28
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
1,055.16
ų
Cell a
11.1439
Å
Cell b
11.1439
Å
Cell c
11.1439
Å
α angle
113.05
°
β angle
112.59
°
γ angle
102.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2InCl11
U
4.00 · 14.3%
In
2.00 · 7.1%
Cl
22.00 · 78.6%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-1.9730
eV/atom
Corrected total energy
-133.5194
eV
Raw total energy
-133.5193
eV

Electronic Structure

Indirect band gap
0.5670
eV
Direct band gap
0.5670
eV
DOS at Fermi level
0.1113
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C11_11_spg72

Decomposition

UCl4 InCl3

Computed at

2023-07-14 14:49:47.253748

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: agm005745075).

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 agm005745075
data_agm005745075
_cell_length_a     11.14386
_cell_length_b     11.14386
_cell_length_c     11.14386
_cell_angle_alpha  113.05147
_cell_angle_beta   112.59211
_cell_angle_gamma  102.96018
_cell_volume       1055.15775
_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 0.15472 0.15985 0.31458 1.00000
  U2 U 0.84528 0.84015 0.68542 1.00000
  U3 U 0.65472 0.34015 0.99487 1.00000
  U4 U 0.34528 0.65985 0.00513 1.00000
  In1 In 0.25000 0.75000 0.50000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.18061 0.39119 0.31553 1.00000
  Cl2 Cl 0.81939 0.60881 0.68447 1.00000
  Cl3 Cl 0.07566 0.86509 0.68447 1.00000
  Cl4 Cl 0.42434 0.10881 0.78943 1.00000
  Cl5 Cl 0.92434 0.13491 0.31553 1.00000
  Cl6 Cl 0.57566 0.89119 0.21057 1.00000
  Cl7 Cl 0.31939 0.63491 0.21057 1.00000
  Cl8 Cl 0.68061 0.36509 0.78943 1.00000
  Cl9 Cl 0.00000 0.00000 0.00000 1.00000
  Cl10 Cl 0.50000 0.50000 0.00000 1.00000
  Cl11 Cl 0.29489 0.30130 0.59619 1.00000
  Cl12 Cl 0.70511 0.69870 0.40381 1.00000
  Cl13 Cl 0.79489 0.19870 0.99359 1.00000
  Cl14 Cl 0.20511 0.80130 0.00641 1.00000
  Cl15 Cl 0.38595 0.18756 0.31581 1.00000
  Cl16 Cl 0.61405 0.81244 0.68419 1.00000
  Cl17 Cl 0.87175 0.07013 0.68419 1.00000
  Cl18 Cl 0.62825 0.31244 0.19838 1.00000
  Cl19 Cl 0.12825 0.92987 0.31581 1.00000
  Cl20 Cl 0.37175 0.68756 0.80162 1.00000
  Cl21 Cl 0.11405 0.42987 0.80162 1.00000
  Cl22 Cl 0.88595 0.57013 0.19838 1.00000
Get direct link