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Th3(AgAu2)2

Alexandria ALEX

Alex-ID: agm005607792 · Space group: C2/m (#12)

Basic Information

Formula
Th3(AgAu2)2
Alex-ID
agm005607792
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.15
ų
Cell a
4.8473
Å
Cell b
5.9199
Å
Cell c
9.0558
Å
α angle
116.34
°
β angle
90.00
°
γ angle
114.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(AgAu2)2
Th
3.00 · 33.3%
Ag
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5439
eV/atom
Corrected total energy
-45.9745
eV
Raw total energy
-45.9745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
4.9437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

Th3(AgAu2)2

Computed at

2023-06-26 15:43:00.226226

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: agm005607792).

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 agm005607792
data_agm005607792
_cell_length_a     4.84730
_cell_length_b     5.91991
_cell_length_c     9.05583
_cell_angle_alpha  116.34375
_cell_angle_beta   90.00000
_cell_angle_gamma  114.16755
_cell_volume       207.15215
_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 0.66396 0.32792 0.67099 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.33604 0.67208 0.32901 1.00000
  Ag1 Ag 0.61632 0.23264 0.28343 1.00000
  Ag2 Ag 0.38368 0.76736 0.71657 1.00000
  Au1 Au 0.71858 0.43715 0.05489 1.00000
  Au2 Au 0.28142 0.56285 0.94511 1.00000
  Au3 Au 0.93780 0.87560 0.60712 1.00000
  Au4 Au 0.06220 0.12440 0.39288 1.00000
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