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ThH2I

Alexandria ALEX

Alex-ID: agm007386977 · Space group: C2/m (#12)

Basic Information

Formula
ThH2I
Alex-ID
agm007386977
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.62
ų
Cell a
3.9508
Å
Cell b
3.9486
Å
Cell c
12.4809
Å
α angle
76.72
°
β angle
71.93
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH2I
Th
2.00 · 25.0%
H
4.00 · 50.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.8184
eV/atom
Corrected total energy
-37.4511
eV
Raw total energy
-37.4511
eV

Electronic Structure

Indirect band gap
0.2113
eV
Direct band gap
0.2214
eV
DOS at Fermi level
0.2581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_136_spg164

Decomposition

Th(HI)2 ThH2

Computed at

2024-04-22 01:32:48.884192

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: agm007386977).

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 agm007386977
data_agm007386977
_cell_length_a     3.95084
_cell_length_b     3.94856
_cell_length_c     12.48090
_cell_angle_alpha  76.72166
_cell_angle_beta   71.93292
_cell_angle_gamma  59.98342
_cell_volume       159.61889
_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 0.22201 0.79024 0.63663 1.00000
  Th2 Th 0.77799 0.20976 0.36337 1.00000
  H1 H 0.61346 0.14549 0.56629 1.00000
  H2 H 0.38654 0.85451 0.43371 1.00000
  H3 H 0.12834 0.54943 0.34277 1.00000
  H4 H 0.87166 0.45057 0.65723 1.00000
  I1 I 0.60917 0.93953 0.16328 1.00000
  I2 I 0.39083 0.06047 0.83672 1.00000
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