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Th2H2Br

Alexandria ALEX

Alex-ID: agm003395412 · Space group: I4_1md (#109)

Basic Information

Formula
Th2H2Br
Alex-ID
agm003395412
Elements
3
Sites
10
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
225.42
ų
Cell a
6.4890
Å
Cell b
6.4890
Å
Cell c
7.0507
Å
α angle
117.40
°
β angle
117.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2H2Br
Th
4.00 · 40.0%
H
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6136
eV/atom
Formation energy
-0.1715
eV/atom
Corrected total energy
-47.7087
eV
Raw total energy
-47.7087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
10.8350
Total magnetisation
0.4027
μB

Additional Information

Prototype ID

AB2C2_1577_spg109

Decomposition

ThH2 Th ThBr2

Computed at

2022-02-10 17:23:43.645126

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: agm003395412).

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 agm003395412
data_agm003395412
_cell_length_a     6.48898
_cell_length_b     6.48898
_cell_length_c     7.05072
_cell_angle_alpha  117.39768
_cell_angle_beta   117.39768
_cell_angle_gamma  90.00000
_cell_volume       225.41627
_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 0.44726 0.69806 0.89452 1.00000
  Th2 Th 0.44646 0.19726 0.39452 1.00000
  Th3 Th 0.94806 0.19726 0.39452 1.00000
  Th4 Th 0.44726 0.19646 0.89452 1.00000
  H1 H 0.66908 0.91284 0.33816 1.00000
  H2 H 0.67532 0.41908 0.83816 1.00000
  H3 H 0.16284 0.41908 0.83816 1.00000
  H4 H 0.66908 0.42532 0.33816 1.00000
  Br1 Br 0.94797 0.94797 0.89593 1.00000
  Br2 Br 0.19797 0.69797 0.39593 1.00000
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