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Th2Al3InAg4

Alexandria ALEX

Alex-ID: agm004530707 · Space group: P-4m2 (#115)

Basic Information

Formula
Th2Al3InAg4
Alex-ID
agm004530707
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
215.69
ų
Cell a
4.3915
Å
Cell b
4.3915
Å
Cell c
11.1844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Al3InAg4
Th
2.00 · 20.0%
Al
3.00 · 30.0%
In
1.00 · 10.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.2522
eV/atom
Corrected total energy
-42.7777
eV
Raw total energy
-42.7777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
4.1449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Th(AlAg)2 Th14Ag51 ThIn3 Ag

Computed at

2022-06-21 00:57:17.689816

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: agm004530707).

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 agm004530707
data_agm004530707
_cell_length_a     4.39146
_cell_length_b     4.39146
_cell_length_c     11.18443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.69091
_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 0.23800 1.00000
  Th2 Th 0.00000 0.50000 0.76200 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.86970 1.00000
  Al3 Al 0.00000 0.50000 0.13030 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.64576 1.00000
  Ag4 Ag 0.00000 0.50000 0.35424 1.00000
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