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Th(InAg)3

Alexandria ALEX

Alex-ID: agm005404271 · Space group: Pm-3n (#223)

Basic Information

Formula
Th(InAg)3
Alex-ID
agm005404271
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
408.15
ų
Cell a
7.4178
Å
Cell b
7.4178
Å
Cell c
7.4178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(InAg)3
Ag
6.00 · 42.9%
Th
2.00 · 14.3%
In
6.00 · 42.9%

Energy & Stability

Energy above hull
0.6940
eV/atom
Formation energy
0.5100
eV/atom
Corrected total energy
-41.4298
eV
Raw total energy
-41.4298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7234
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

ThIn3 Ag

Computed at

2022-10-02 15:35:21

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: agm005404271).

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 agm005404271
data_agm005404271
_cell_length_a     7.41776
_cell_length_b     7.41776
_cell_length_c     7.41776
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.14938
_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
  Ag1 Ag 0.00000 0.25000 0.50000 1.00000
  Ag2 Ag 0.00000 0.75000 0.50000 1.00000
  Ag3 Ag 0.50000 0.00000 0.75000 1.00000
  Ag4 Ag 0.75000 0.50000 0.00000 1.00000
  Ag5 Ag 0.50000 0.00000 0.25000 1.00000
  Ag6 Ag 0.25000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  In1 In 0.25000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.25000 1.00000
  In3 In 0.50000 0.75000 0.00000 1.00000
  In4 In 0.75000 0.00000 0.50000 1.00000
  In5 In 0.00000 0.50000 0.75000 1.00000
  In6 In 0.50000 0.25000 0.00000 1.00000
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