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Th5(HI)2

Alexandria ALEX

Alex-ID: agm007202306 · Space group: C2/m (#12)

Basic Information

Formula
Th5(HI)2
Alex-ID
agm007202306
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.77
ų
Cell a
7.6570
Å
Cell b
7.6570
Å
Cell c
8.8901
Å
α angle
74.80
°
β angle
74.80
°
γ angle
27.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5(HI)2
Th
5.00 · 55.6%
H
2.00 · 22.2%
I
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2784
eV/atom
Formation energy
-0.2689
eV/atom
Corrected total energy
-49.1114
eV
Raw total energy
-49.1114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
8.5820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_304_spg12

Decomposition

Th(HI)2 Th

Computed at

2024-05-29 04:43:49.516360

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: agm007202306).

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 agm007202306
data_agm007202306
_cell_length_a     7.65705
_cell_length_b     7.65705
_cell_length_c     8.89008
_cell_angle_alpha  74.79675
_cell_angle_beta   74.79675
_cell_angle_gamma  27.37412
_cell_volume       230.76559
_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 0.26736 0.26736 0.66375 1.00000
  Th2 Th 0.73264 0.73264 0.33625 1.00000
  Th3 Th 0.14228 0.14228 0.05818 1.00000
  Th4 Th 0.85772 0.85772 0.94182 1.00000
  Th5 Th 0.00000 0.00000 0.50000 1.00000
  H1 H 0.15942 0.15942 0.49393 1.00000
  H2 H 0.84058 0.84058 0.50607 1.00000
  I1 I 0.44044 0.44044 0.22465 1.00000
  I2 I 0.55956 0.55956 0.77535 1.00000
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