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U4Bi3H2

Alexandria ALEX

Alex-ID: agm006347170 · Space group: C2/c (#15)

Basic Information

Formula
U4Bi3H2
Alex-ID
agm006347170
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
409.36
ų
Cell a
8.7182
Å
Cell b
8.7182
Å
Cell c
5.9447
Å
α angle
79.83
°
β angle
79.83
°
γ angle
68.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4Bi3H2
U
8.00 · 44.4%
Bi
6.00 · 33.3%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
-0.0040
eV/atom
Corrected total energy
-126.6219
eV
Raw total energy
-126.6218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
29.6965
Total magnetisation
10.7618
μB

Additional Information

Prototype ID

A2B3C4_150_spg15

Decomposition

UBiH U2Bi

Computed at

2024-02-23 18:38:04

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: agm006347170).

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 agm006347170
data_agm006347170
_cell_length_a     8.71816
_cell_length_b     8.71816
_cell_length_c     5.94467
_cell_angle_alpha  79.83124
_cell_angle_beta   79.83124
_cell_angle_gamma  68.01421
_cell_volume       409.36215
_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 0.95623 0.42739 0.37394 1.00000
  U2 U 0.57261 0.04377 0.12606 1.00000
  U3 U 0.04377 0.57261 0.62606 1.00000
  U4 U 0.42739 0.95623 0.87394 1.00000
  U5 U 0.23591 0.38097 0.12643 1.00000
  U6 U 0.61903 0.76409 0.37357 1.00000
  U7 U 0.76409 0.61903 0.87357 1.00000
  U8 U 0.38097 0.23591 0.62643 1.00000
  Bi1 Bi 0.01954 0.22043 0.89848 1.00000
  Bi2 Bi 0.77957 0.98046 0.60152 1.00000
  Bi3 Bi 0.98046 0.77957 0.10152 1.00000
  Bi4 Bi 0.22043 0.01954 0.39848 1.00000
  Bi5 Bi 0.62756 0.37244 0.25000 1.00000
  Bi6 Bi 0.37244 0.62756 0.75000 1.00000
  H1 H 0.28540 0.47691 0.41780 1.00000
  H2 H 0.52309 0.71460 0.08220 1.00000
  H3 H 0.71460 0.52309 0.58220 1.00000
  H4 H 0.47691 0.28540 0.91780 1.00000
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