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Th2Al3In

Alexandria ALEX

Alex-ID: agm017268607 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Th2Al3In
Alex-ID
agm017268607
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
146.57
ų
Cell a
4.1818
Å
Cell b
4.4900
Å
Cell c
7.8062
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Al3In
Th
2.00 · 33.3%
Al
3.00 · 50.0%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.3835
eV/atom
Corrected total energy
-31.1523
eV
Raw total energy
-31.1523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
2.0859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2023_spg38

Decomposition

Th3In5 ThIn3 ThAl2

Computed at

2025-04-15 03:54:13

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: agm017268607).

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 agm017268607
data_agm017268607
_cell_length_a     4.18182
_cell_length_b     4.49002
_cell_length_c     7.80619
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.57287
_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 0.50000 0.00000 0.99080 1.00000
  Th2 Th 0.50000 0.50000 0.51079 1.00000
  Al1 Al 0.00000 0.50000 0.83142 1.00000
  Al2 Al 0.00000 0.50000 0.15761 1.00000
  Al3 Al 0.00000 0.00000 0.67475 1.00000
  In1 In 0.00000 0.00000 0.33464 1.00000
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