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ThH4Cl5

Alexandria ALEX

Alex-ID: agm007332864 · Space group: I4 (#79)

Basic Information

Formula
ThH4Cl5
Alex-ID
agm007332864
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
285.63
ų
Cell a
7.6799
Å
Cell b
7.6799
Å
Cell c
7.6799
Å
α angle
97.58
°
β angle
97.58
°
γ angle
137.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH4Cl5
Th
1.00 · 10.0%
H
4.00 · 40.0%
Cl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
-1.2914
eV/atom
Corrected total energy
-39.5650
eV
Raw total energy
-39.5650
eV

Electronic Structure

Indirect band gap
0.0629
eV
Direct band gap
0.1495
eV
DOS at Fermi level
6.1465
Total magnetisation
1.1260
μB

Additional Information

Prototype ID

AB4C5_236_spg79

Decomposition

H3Cl H2 ThCl4

Computed at

2024-04-22 06:09:54.306773

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: agm007332864).

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 agm007332864
data_agm007332864
_cell_length_a     7.67988
_cell_length_b     7.67988
_cell_length_c     7.67988
_cell_angle_alpha  97.58037
_cell_angle_beta   97.58037
_cell_angle_gamma  137.40586
_cell_volume       285.63031
_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 0.91463 0.91463 0.00000 1.00000
  H1 H 0.66071 0.11555 0.52672 1.00000
  H2 H 0.11555 0.58882 0.45484 1.00000
  H3 H 0.13398 0.66071 0.54516 1.00000
  H4 H 0.58882 0.13398 0.47328 1.00000
  Cl1 Cl 0.78207 0.14045 0.09192 1.00000
  Cl2 Cl 0.14045 0.04853 0.35839 1.00000
  Cl3 Cl 0.69015 0.78207 0.64161 1.00000
  Cl4 Cl 0.04853 0.69015 0.90808 1.00000
  Cl5 Cl 0.41482 0.41482 0.00000 1.00000
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