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U(InH3)2

Alexandria ALEX

Alex-ID: agm097967199 · Space group: C2 (#5)

Basic Information

Formula
U(InH3)2
Alex-ID
agm097967199
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
99.61
ų
Cell a
3.8402
Å
Cell b
3.8192
Å
Cell c
7.8229
Å
α angle
90.00
°
β angle
91.17
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(InH3)2
U
1.00 · 11.1%
In
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2094
eV/atom
Formation energy
0.0237
eV/atom
Corrected total energy
-36.0523
eV
Raw total energy
-36.0523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
5.0878
Total magnetisation
2.4092
μB

Additional Information

Prototype ID

AB2C6_679_spg12

Decomposition

U4H15 InH2 In

Computed at

2025-04-29 17:39:34

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: agm097967199).

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 agm097967199
data_agm097967199
_cell_length_a     3.84022
_cell_length_b     3.81919
_cell_length_c     7.82295
_cell_angle_alpha  90.00393
_cell_angle_beta   91.16888
_cell_angle_gamma  60.27524
_cell_volume       99.61101
_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 0.61101 0.26434 0.24996 1.00000
  In1 In 0.24919 0.92271 0.93262 1.00000
  In2 In 0.97290 0.56126 0.56737 1.00000
  H1 H 0.60432 0.28358 0.96646 1.00000
  H2 H 0.61807 0.27611 0.53349 1.00000
  H3 H 0.94183 0.59893 0.17461 1.00000
  H4 H 0.93925 0.66773 0.80154 1.00000
  H5 H 0.28014 0.92901 0.32538 1.00000
  H6 H 0.28328 0.99633 0.69857 1.00000
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