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U(InCl3)2

Alexandria ALEX

Alex-ID: agm012240486 · Space group: Pnnm (#58)

Basic Information

Formula
U(InCl3)2
Alex-ID
agm012240486
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
711.17
ų
Cell a
7.1645
Å
Cell b
7.7874
Å
Cell c
14.9162
Å
α angle
58.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(InCl3)2
U
2.00 · 11.1%
In
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.7458
eV/atom
Corrected total energy
-80.1262
eV
Raw total energy
-80.1262
eV

Electronic Structure

Indirect band gap
0.1748
eV
Direct band gap
0.1818
eV
DOS at Fermi level
9.7221
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C6_1738_spg14

Decomposition

U(InCl3)2

Computed at

2024-11-14 13:57:40.175889

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: agm012240486).

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 agm012240486
data_agm012240486
_cell_length_a     7.16451
_cell_length_b     7.78736
_cell_length_c     14.91616
_cell_angle_alpha  58.70994
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       711.16611
_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 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  In1 In 0.49972 0.31644 0.18513 1.00000
  In2 In 0.99972 0.68356 0.31487 1.00000
  In3 In 0.00028 0.31644 0.68513 1.00000
  In4 In 0.50028 0.68356 0.81487 1.00000
  Cl1 Cl 0.20635 0.99676 0.64736 1.00000
  Cl2 Cl 0.21025 0.29177 0.35539 1.00000
  Cl3 Cl 0.29947 0.71696 0.99949 1.00000
  Cl4 Cl 0.79947 0.28304 0.50051 1.00000
  Cl5 Cl 0.71025 0.70823 0.14461 1.00000
  Cl6 Cl 0.70635 0.00324 0.85264 1.00000
  Cl7 Cl 0.79365 0.00324 0.35264 1.00000
  Cl8 Cl 0.78975 0.70823 0.64461 1.00000
  Cl9 Cl 0.70053 0.28304 0.00051 1.00000
  Cl10 Cl 0.20053 0.71696 0.49949 1.00000
  Cl11 Cl 0.28975 0.29177 0.85539 1.00000
  Cl12 Cl 0.29365 0.99676 0.14736 1.00000
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