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Th3(AlAg)4

Alexandria ALEX

Alex-ID: agm005696041 · Space group: Immm (#71)

Basic Information

Formula
Th3(AlAg)4
Alex-ID
agm005696041
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
243.63
ų
Cell a
4.5433
Å
Cell b
7.2051
Å
Cell c
8.5751
Å
α angle
114.84
°
β angle
105.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(AlAg)4
Th
3.00 · 27.3%
Al
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.2896
eV/atom
Corrected total energy
-51.8399
eV
Raw total energy
-51.8399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
6.0937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Th(AlAg)2 Th14Ag51 ThAl2

Computed at

2023-06-29 19:19:31.633789

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: agm005696041).

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 agm005696041
data_agm005696041
_cell_length_a     4.54327
_cell_length_b     7.20511
_cell_length_c     8.57506
_cell_angle_alpha  114.84218
_cell_angle_beta   105.36171
_cell_angle_gamma  90.00000
_cell_volume       243.63330
_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 0.12445 0.12445 0.24889 1.00000
  Th2 Th 0.87555 0.87555 0.75111 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.21576 0.71576 0.43152 1.00000
  Al2 Al 0.78424 0.28424 0.56848 1.00000
  Al3 Al 0.50000 0.81376 0.00000 1.00000
  Al4 Al 0.50000 0.18624 1.00000 1.00000
  Ag1 Ag 0.32865 0.13197 0.65731 1.00000
  Ag2 Ag 0.67135 0.47467 0.34269 1.00000
  Ag3 Ag 0.67135 0.86803 0.34269 1.00000
  Ag4 Ag 0.32865 0.52533 0.65731 1.00000
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