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Th3In4

Alexandria ALEX

Alex-ID: agm009692806 · Space group: C2/m (#12)

Basic Information

Formula
Th3In4
Alex-ID
agm009692806
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.40
ų
Cell a
6.6154
Å
Cell b
6.6154
Å
Cell c
8.3726
Å
α angle
100.59
°
β angle
100.59
°
γ angle
33.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3In4
Th
3.00 · 42.9%
In
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
-0.1665
eV/atom
Corrected total energy
-34.5110
eV
Raw total energy
-34.5110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
6.4836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_2009_spg2

Decomposition

ThIn Th3In5

Computed at

2024-03-27 03:39:55

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: agm009692806).

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 agm009692806
data_agm009692806
_cell_length_a     6.61541
_cell_length_b     6.61541
_cell_length_c     8.37263
_cell_angle_alpha  100.59467
_cell_angle_beta   100.59467
_cell_angle_gamma  33.48480
_cell_volume       198.39686
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.86220 0.86220 0.58997 1.00000
  Th3 Th 0.13780 0.13780 0.41003 1.00000
  In1 In 0.72417 0.72417 0.13126 1.00000
  In2 In 0.27583 0.27583 0.86874 1.00000
  In3 In 0.41322 0.41322 0.28456 1.00000
  In4 In 0.58678 0.58678 0.71544 1.00000
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