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Th3(HI)2

Alexandria ALEX

Alex-ID: agm006246993 · Space group: P2_1/c (#14)

Basic Information

Formula
Th3(HI)2
Alex-ID
agm006246993
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
337.43
ų
Cell a
8.5721
Å
Cell b
6.3038
Å
Cell c
6.6954
Å
α angle
68.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(HI)2
Th
6.00 · 42.9%
H
4.00 · 28.6%
I
4.00 · 28.6%

Energy & Stability

Energy above hull
0.3350
eV/atom
Formation energy
-0.3687
eV/atom
Corrected total energy
-68.8551
eV
Raw total energy
-68.8551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
10.3925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1729_spg14

Decomposition

Th(HI)2 Th

Computed at

2024-02-22 16:31:21

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: agm006246993).

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 agm006246993
data_agm006246993
_cell_length_a     8.57209
_cell_length_b     6.30380
_cell_length_c     6.69542
_cell_angle_alpha  68.85114
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.42996
_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 0.36812 0.42846 0.75510 1.00000
  Th2 Th 0.86812 0.57154 0.74490 1.00000
  Th3 Th 0.63188 0.57154 0.24490 1.00000
  Th4 Th 0.13188 0.42846 0.25510 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  Th6 Th 0.50000 0.00000 0.50000 1.00000
  H1 H 0.89163 0.63054 0.07916 1.00000
  H2 H 0.39163 0.36946 0.42084 1.00000
  H3 H 0.10837 0.36946 0.92084 1.00000
  H4 H 0.60837 0.63054 0.57916 1.00000
  I1 I 0.15618 0.83218 0.45532 1.00000
  I2 I 0.65618 0.16782 0.04468 1.00000
  I3 I 0.84382 0.16782 0.54468 1.00000
  I4 I 0.34382 0.83218 0.95532 1.00000
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