Navigation

HEAS Data Platform · Materials Science Database

ThH4Br5

Alexandria ALEX

Alex-ID: agm007332872 · Space group: I4 (#79)

Basic Information

Formula
ThH4Br5
Alex-ID
agm007332872
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
319.86
ų
Cell a
7.9487
Å
Cell b
7.9487
Å
Cell c
7.9487
Å
α angle
97.80
°
β angle
97.80
°
γ angle
136.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH4Br5
Th
1.00 · 10.0%
H
4.00 · 40.0%
Br
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.7986
eV/atom
Corrected total energy
-36.7320
eV
Raw total energy
-36.7320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0795
eV
DOS at Fermi level
8.7592
Total magnetisation
1.0265
μB

Additional Information

Prototype ID

AB4C5_236_spg79

Decomposition

H9Br H3Br ThBr4

Computed at

2024-04-22 06:24:45.950270

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: agm007332872).

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 agm007332872
data_agm007332872
_cell_length_a     7.94872
_cell_length_b     7.94872
_cell_length_c     7.94872
_cell_angle_alpha  97.80372
_cell_angle_beta   97.80372
_cell_angle_gamma  136.75578
_cell_volume       319.86251
_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 0.09273 0.09273 0.00000 1.00000
  H1 H 0.84910 0.39630 0.51888 1.00000
  H2 H 0.33022 0.84910 0.45279 1.00000
  H3 H 0.39630 0.87742 0.54721 1.00000
  H4 H 0.87742 0.33022 0.48112 1.00000
  Br1 Br 0.32367 0.95670 0.09449 1.00000
  Br2 Br 0.22917 0.32367 0.36696 1.00000
  Br3 Br 0.95670 0.86221 0.63304 1.00000
  Br4 Br 0.86221 0.22917 0.90551 1.00000
  Br5 Br 0.59278 0.59278 0.00000 1.00000
Get direct link