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Th2H2Br7

Alexandria ALEX

Alex-ID: agm005571908 · Space group: Imm2 (#44)

Basic Information

Formula
Th2H2Br7
Alex-ID
agm005571908
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
387.11
ų
Cell a
3.8212
Å
Cell b
10.4582
Å
Cell c
10.4582
Å
α angle
71.94
°
β angle
79.47
°
γ angle
79.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2H2Br7
Th
2.00 · 18.2%
H
2.00 · 18.2%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.4827
eV/atom
Formation energy
-0.9577
eV/atom
Corrected total energy
-43.5686
eV
Raw total energy
-43.5686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
1.9685
Total magnetisation
2.9817
μB

Additional Information

Prototype ID

A2B2C7_766_spg44

Decomposition

Th(HBr)2 ThBr4 H2

Computed at

2023-06-04 14:05:45.993765

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: agm005571908).

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 agm005571908
data_agm005571908
_cell_length_a     3.82124
_cell_length_b     10.45822
_cell_length_c     10.45822
_cell_angle_alpha  71.94346
_cell_angle_beta   79.47346
_cell_angle_gamma  79.47347
_cell_volume       387.10569
_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 0.67874 0.90599 0.73652 1.00000
  Th2 Th 0.32126 0.26348 0.09401 1.00000
  H1 H 1.00000 0.67812 0.32188 1.00000
  H2 H 0.50000 0.40067 0.59933 1.00000
  Br1 Br 0.86642 0.04509 0.22208 1.00000
  Br2 Br 0.84502 0.42074 0.88922 1.00000
  Br3 Br 0.50000 0.10798 0.89202 1.00000
  Br4 Br 0.68240 0.38915 0.24605 1.00000
  Br5 Br 0.31760 0.75395 0.61085 1.00000
  Br6 Br 0.13358 0.77792 0.95491 1.00000
  Br7 Br 0.15498 0.11078 0.57926 1.00000
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