Navigation

HEAS Data Platform · Materials Science Database

UInH3

Alexandria ALEX

Alex-ID: agm007406966 · Space group: P2_1/c (#14)

Basic Information

Formula
UInH3
Alex-ID
agm007406966
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
243.29
ų
Cell a
6.0545
Å
Cell b
6.4765
Å
Cell c
7.1560
Å
α angle
90.02
°
β angle
60.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UInH3
U
4.00 · 20.0%
In
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2447
eV/atom
Formation energy
-0.0542
eV/atom
Corrected total energy
-96.1930
eV
Raw total energy
-96.1930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
17.9888
Total magnetisation
9.0964
μB

Additional Information

Prototype ID

ABC3_1125_spg14

Decomposition

In UH3

Computed at

2025-05-27 16:19:03

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: agm007406966).

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 agm007406966
data_agm007406966
_cell_length_a     6.05445
_cell_length_b     6.47646
_cell_length_c     7.15604
_cell_angle_alpha  90.02209
_cell_angle_beta   60.11794
_cell_angle_gamma  90.00077
_cell_volume       243.29366
_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 0.25729 0.12642 0.93192 1.00000
  U2 U 0.74271 0.87357 0.06809 1.00000
  U3 U 0.24292 0.62617 0.56818 1.00000
  U4 U 0.75707 0.37381 0.43184 1.00000
  In1 In 0.75904 0.87450 0.54114 1.00000
  In2 In 0.24100 0.12547 0.45884 1.00000
  In3 In 0.74132 0.37428 0.95836 1.00000
  In4 In 0.25869 0.62576 0.04164 1.00000
  H1 H 0.52836 0.89239 0.89857 1.00000
  H2 H 0.47164 0.10761 0.10141 1.00000
  H3 H 0.97224 0.39204 0.60065 1.00000
  H4 H 0.02775 0.60796 0.39937 1.00000
  H5 H 0.36615 0.38935 0.71308 1.00000
  H6 H 0.63384 0.61063 0.28695 1.00000
  H7 H 0.13411 0.88889 0.78747 1.00000
  H8 H 0.86586 0.11118 0.21250 1.00000
  H9 H 0.64338 0.19238 0.71276 1.00000
  H10 H 0.35663 0.80762 0.28725 1.00000
  H11 H 0.85664 0.69190 0.78706 1.00000
  H12 H 0.14337 0.30810 0.21292 1.00000
Get direct link