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U(InI2)4

Alexandria ALEX

Alex-ID: agm098077895 · Space group: P1 (#1)

Basic Information

Formula
U(InI2)4
Alex-ID
agm098077895
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
649.42
ų
Cell a
6.7394
Å
Cell b
10.9577
Å
Cell c
9.9951
Å
α angle
62.18
°
β angle
89.58
°
γ angle
94.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(InI2)4
U
1.00 · 7.7%
In
4.00 · 30.8%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.5253
eV/atom
Corrected total energy
-41.5969
eV
Raw total energy
-41.5969
eV

Electronic Structure

Indirect band gap
0.1810
eV
Direct band gap
0.1964
eV
DOS at Fermi level
5.6555
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB4C8_1275_spg1

Decomposition

U(InI3)2 InI

Computed at

2025-06-16 08:01:05

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: agm098077895).

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 agm098077895
data_agm098077895
_cell_length_a     6.73935
_cell_length_b     10.95767
_cell_length_c     9.99509
_cell_angle_alpha  62.18078
_cell_angle_beta   89.58048
_cell_angle_gamma  94.95276
_cell_volume       649.41746
_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 0.53089 0.94627 0.08634 1.00000
  In1 In 0.27295 0.17856 0.82351 1.00000
  In2 In 0.26047 0.44589 0.09920 1.00000
  In3 In 0.91425 0.48948 0.50671 1.00000
  In4 In 0.61816 0.10761 0.46576 1.00000
  I1 I 0.29347 0.08788 0.21975 1.00000
  I2 I 0.19677 0.72074 0.18071 1.00000
  I3 I 0.32719 0.47927 0.72434 1.00000
  I4 I 0.14775 0.22320 0.51504 1.00000
  I5 I 0.74129 0.83198 0.37268 1.00000
  I6 I 0.71545 0.42739 0.21962 1.00000
  I7 I 0.81489 0.20639 0.91753 1.00000
  I8 I 0.66645 0.85533 0.86880 1.00000
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