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HEAS Data Platform · Materials Science Database

UZn2BiH6

Alexandria ALEX

Alex-ID: agm007674768 · Space group: Immm (#71)

Basic Information

Formula
UZn2BiH6
Alex-ID
agm007674768
Elements
4
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
106.49
ų
Cell a
3.8753
Å
Cell b
6.1404
Å
Cell c
6.1405
Å
α angle
51.09
°
β angle
71.56
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZn2BiH6
U
1.00 · 10.0%
Zn
2.00 · 20.0%
Bi
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
-0.0112
eV/atom
Corrected total energy
-37.2763
eV
Raw total energy
-37.2763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
4.4436
Total magnetisation
1.1490
μB

Additional Information

Prototype ID

ABC2D6_238_spg12

Decomposition

ZnH2 U4H15 Zn BiH2

Computed at

2025-05-27 05:28:08

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: agm007674768).

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 agm007674768
data_agm007674768
_cell_length_a     3.87533
_cell_length_b     6.14043
_cell_length_c     6.14055
_cell_angle_alpha  51.09101
_cell_angle_beta   71.56361
_cell_angle_gamma  71.55615
_cell_volume       106.48720
_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 0.50000 0.50000 1.00000
  Zn1 Zn 0.28194 0.21669 0.21718 1.00000
  Zn2 Zn 0.71806 0.78331 0.78282 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  H1 H 0.31482 0.49994 0.86909 1.00000
  H2 H 0.31460 0.86878 0.50074 1.00000
  H3 H 0.88733 0.61197 0.61278 1.00000
  H4 H 0.68518 0.50006 0.13091 1.00000
  H5 H 0.68540 0.13122 0.49926 1.00000
  H6 H 0.11267 0.38803 0.38722 1.00000
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