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Th2Zr2Bi2H

Alexandria ALEX

Alex-ID: agm006459092 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Th2Zr2Bi2H
Alex-ID
agm006459092
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
170.30
ų
Cell a
8.9460
Å
Cell b
8.9460
Å
Cell c
8.9460
Å
α angle
150.77
°
β angle
150.77
°
γ angle
41.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Zr2Bi2H
Th
2.00 · 28.6%
Zr
2.00 · 28.6%
Bi
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4914
eV/atom
Corrected total energy
-46.3825
eV
Raw total energy
-46.3825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Th2Zr2Bi2H

Computed at

2024-03-02 15:35:58.411591

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: agm006459092).

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 agm006459092
data_agm006459092
_cell_length_a     8.94599
_cell_length_b     8.94599
_cell_length_c     8.94599
_cell_angle_alpha  150.77219
_cell_angle_beta   150.77219
_cell_angle_gamma  41.80908
_cell_volume       170.30308
_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 0.17052 0.17052 0.00000 1.00000
  Th2 Th 0.82948 0.82948 0.00000 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.37012 0.37012 0.00000 1.00000
  Bi2 Bi 0.62988 0.62988 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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