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Th5(InAg)2

Alexandria ALEX

Alex-ID: agm009986508 · Space group: C2/m (#12)

Basic Information

Formula
Th5(InAg)2
Alex-ID
agm009986508
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.26
ų
Cell a
8.1615
Å
Cell b
8.1615
Å
Cell c
5.9770
Å
α angle
75.02
°
β angle
75.02
°
γ angle
41.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5(InAg)2
Th
5.00 · 55.6%
In
2.00 · 22.2%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-0.0469
eV/atom
Corrected total energy
-48.7757
eV
Raw total energy
-48.7757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
12.4388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_275_spg12

Decomposition

Th2InAg2 Th3In

Computed at

2024-03-22 00:05:46.872539

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: agm009986508).

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 agm009986508
data_agm009986508
_cell_length_a     8.16152
_cell_length_b     8.16152
_cell_length_c     5.97702
_cell_angle_alpha  75.02199
_cell_angle_beta   75.02199
_cell_angle_gamma  41.04089
_cell_volume       251.26173
_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 0.64251 0.64251 0.74574 1.00000
  Th2 Th 0.87975 0.87975 0.60127 1.00000
  Th3 Th 0.12025 0.12025 0.39873 1.00000
  Th4 Th 0.35749 0.35749 0.25426 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  In1 In 0.75942 0.75942 0.17435 1.00000
  In2 In 0.24058 0.24058 0.82565 1.00000
  Ag1 Ag 0.55557 0.55557 0.27388 1.00000
  Ag2 Ag 0.44443 0.44443 0.72612 1.00000
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