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ThH2F6

Alexandria ALEX

Alex-ID: agm007284494 · Space group: C2/c (#15)

Basic Information

Formula
ThH2F6
Alex-ID
agm007284494
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
291.60
ų
Cell a
6.5488
Å
Cell b
6.5488
Å
Cell c
7.4580
Å
α angle
98.77
°
β angle
81.23
°
γ angle
111.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH2F6
Th
2.00 · 11.1%
H
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-3.3225
eV/atom
Corrected total energy
-104.6551
eV
Raw total energy
-104.6551
eV

Electronic Structure

Indirect band gap
6.7800
eV
Direct band gap
6.8242
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_790_spg15

Decomposition

HF ThF4

Computed at

2025-01-02 12:22:35

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: agm007284494).

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 agm007284494
data_agm007284494
_cell_length_a     6.54877
_cell_length_b     6.54877
_cell_length_c     7.45800
_cell_angle_alpha  98.77246
_cell_angle_beta   81.22754
_cell_angle_gamma  111.94629
_cell_volume       291.60223
_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 0.09015 0.09015 0.75000 1.00000
  Th2 Th 0.90985 0.90985 0.25000 1.00000
  H1 H 0.18547 0.62124 0.67621 1.00000
  H2 H 0.62124 0.18547 0.82379 1.00000
  H3 H 0.81453 0.37876 0.32379 1.00000
  H4 H 0.37876 0.81453 0.17621 1.00000
  F1 F 0.17892 0.77116 0.62952 1.00000
  F2 F 0.77116 0.17892 0.87048 1.00000
  F3 F 0.82108 0.22884 0.37048 1.00000
  F4 F 0.22884 0.82108 0.12952 1.00000
  F5 F 0.53975 0.80715 0.22417 1.00000
  F6 F 0.80715 0.53975 0.27583 1.00000
  F7 F 0.46025 0.19285 0.77583 1.00000
  F8 F 0.19285 0.46025 0.72417 1.00000
  F9 F 0.88444 0.80670 0.93624 1.00000
  F10 F 0.80670 0.88444 0.56376 1.00000
  F11 F 0.11556 0.19330 0.06376 1.00000
  F12 F 0.19330 0.11556 0.43624 1.00000
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