Navigation

HEAS Data Platform · Materials Science Database

Th2H5F2

Alexandria ALEX

Alex-ID: agm007334381 · Space group: P1 (#1)

Basic Information

Formula
Th2H5F2
Alex-ID
agm007334381
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
99.84
ų
Cell a
4.0155
Å
Cell b
3.9786
Å
Cell c
8.2147
Å
α angle
77.45
°
β angle
120.45
°
γ angle
118.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2H5F2
Th
2.00 · 22.2%
H
5.00 · 55.6%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1901
eV/atom
Formation energy
-1.4902
eV/atom
Corrected total energy
-47.2965
eV
Raw total energy
-47.2965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0614
eV
DOS at Fermi level
2.3481
Total magnetisation
0.2903
μB

Additional Information

Prototype ID

A2B2C5_1563_spg12

Decomposition

Th4H15 ThH3 ThF4

Computed at

2024-05-29 07:49:31.003291

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: agm007334381).

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 agm007334381
data_agm007334381
_cell_length_a     4.01552
_cell_length_b     3.97857
_cell_length_c     8.21473
_cell_angle_alpha  77.44873
_cell_angle_beta   120.45364
_cell_angle_gamma  118.01074
_cell_volume       99.84365
_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 0.87109 0.88907 0.99257 1.00000
  Th2 Th 0.03658 0.22861 0.44870 1.00000
  H1 H 0.11046 0.54708 0.89979 1.00000
  H2 H 0.02143 0.38509 0.16576 1.00000
  H3 H 0.72671 0.55957 0.48429 1.00000
  H4 H 0.39372 0.21473 0.84823 1.00000
  H5 H 0.56649 0.90570 0.16731 1.00000
  F1 F 0.51731 0.86406 0.65719 1.00000
  F2 F 0.25620 0.90610 0.33616 1.00000
Get direct link