Navigation

HEAS Data Platform · Materials Science Database

ThZn2BiH6

Alexandria ALEX

Alex-ID: agm007674759 · Space group: C2/m (#12)

Basic Information

Formula
ThZn2BiH6
Alex-ID
agm007674759
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.93
ų
Cell a
4.8941
Å
Cell b
4.4630
Å
Cell c
6.8638
Å
α angle
90.06
°
β angle
105.08
°
γ angle
117.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZn2BiH6
Th
1.00 · 10.0%
Zn
2.00 · 20.0%
Bi
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1750
eV/atom
Formation energy
-0.1140
eV/atom
Corrected total energy
-34.4383
eV
Raw total energy
-34.4383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_838_spg1

Decomposition

ZnH2 Th4H15 Zn BiH2

Computed at

2024-02-10 17:10:07

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: agm007674759).

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 agm007674759
data_agm007674759
_cell_length_a     4.89414
_cell_length_b     4.46295
_cell_length_c     6.86384
_cell_angle_alpha  90.06286
_cell_angle_beta   105.07606
_cell_angle_gamma  117.64525
_cell_volume       126.92917
_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
  Th1 Th 0.00000 0.05003 0.50000 1.00000
  Zn1 Zn 0.26875 0.68793 0.24554 1.00000
  Zn2 Zn 0.73124 0.41096 0.75447 1.00000
  Bi1 Bi 0.00001 0.04969 0.00000 1.00000
  H1 H 0.94819 0.52351 0.34742 1.00000
  H2 H 0.61464 0.86062 0.17665 1.00000
  H3 H 0.05181 0.57665 0.65259 1.00000
  H4 H 0.50022 0.05030 0.50040 1.00000
  H5 H 0.38537 0.24021 0.82336 1.00000
  H6 H 0.49976 0.55010 0.49957 1.00000
Get direct link