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Th7In2

Alexandria ALEX

Alex-ID: agm009802483 · Space group: C2/m (#12)

Basic Information

Formula
Th7In2
Alex-ID
agm009802483
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.32
ų
Cell a
6.0837
Å
Cell b
6.0837
Å
Cell c
14.4638
Å
α angle
68.72
°
β angle
68.72
°
γ angle
33.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th7In2
Th
7.00 · 77.8%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.0768
eV/atom
Corrected total energy
-58.1872
eV
Raw total energy
-58.1872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
11.2522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_163_spg12

Decomposition

Th3In Th

Computed at

2024-03-26 19:40:14

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: agm009802483).

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 agm009802483
data_agm009802483
_cell_length_a     6.08375
_cell_length_b     6.08375
_cell_length_c     14.46384
_cell_angle_alpha  68.72176
_cell_angle_beta   68.72176
_cell_angle_gamma  33.76632
_cell_volume       275.31593
_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 0.78730 0.78730 0.38231 1.00000
  Th2 Th 0.21270 0.21270 0.61769 1.00000
  Th3 Th 0.89316 0.89316 0.93445 1.00000
  Th4 Th 0.10684 0.10684 0.06555 1.00000
  Th5 Th 0.00000 0.00000 0.50000 1.00000
  Th6 Th 0.67708 0.67708 0.83069 1.00000
  Th7 Th 0.32292 0.32292 0.16931 1.00000
  In1 In 0.44448 0.44448 0.71813 1.00000
  In2 In 0.55552 0.55552 0.28187 1.00000
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