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Th4Al2In5

Alexandria ALEX

Alex-ID: agm005680078 · Space group: P2/m (#10)

Basic Information

Formula
Th4Al2In5
Alex-ID
agm005680078
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
303.56
ų
Cell a
4.4881
Å
Cell b
7.6316
Å
Cell c
8.8643
Å
α angle
91.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Al2In5
Th
4.00 · 36.4%
Al
2.00 · 18.2%
In
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.2851
eV/atom
Corrected total energy
-54.1650
eV
Raw total energy
-54.1650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

Th3In5 ThAl2

Computed at

2023-06-21 09:49:21.786732

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: agm005680078).

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 agm005680078
data_agm005680078
_cell_length_a     4.48806
_cell_length_b     7.63163
_cell_length_c     8.86428
_cell_angle_alpha  91.07276
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.55932
_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 0.76432 0.59820 1.00000
  Th2 Th 0.50000 0.21067 0.85920 1.00000
  Th3 Th 0.50000 0.23568 0.40180 1.00000
  Th4 Th 0.50000 0.78933 0.14080 1.00000
  Al1 Al 0.00000 0.08055 0.62640 1.00000
  Al2 Al 0.00000 0.91945 0.37360 1.00000
  In1 In 0.00000 0.55760 0.34225 1.00000
  In2 In 0.00000 0.12988 0.12818 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.00000 0.87012 0.87182 1.00000
  In5 In 0.00000 0.44240 0.65775 1.00000
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