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Th3TlAu

Alexandria ALEX

Alex-ID: agm003723906 · Space group: Cmcm (#63)

Basic Information

Formula
Th3TlAu
Alex-ID
agm003723906
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
294.62
ų
Cell a
4.5262
Å
Cell b
9.6831
Å
Cell c
6.9142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3TlAu
Th
6.00 · 60.0%
Tl
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.2056
eV/atom
Corrected total energy
-57.8778
eV
Raw total energy
-57.8778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
12.1256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4879_spg12

Decomposition

Th2TlAu2 ThTl Th

Computed at

2022-04-15 11:06:40.046588

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: agm003723906).

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 agm003723906
data_agm003723906
_cell_length_a     4.52619
_cell_length_b     9.68312
_cell_length_c     6.91421
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.53368
_cell_volume       294.61893
_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 0.09710 0.69353 0.50684 1.00000
  Th2 Th 0.90290 0.30647 0.49316 1.00000
  Th3 Th 0.09710 0.69353 0.99316 1.00000
  Th4 Th 0.90290 0.30647 0.00684 1.00000
  Th5 Th 0.27844 0.05760 0.75000 1.00000
  Th6 Th 0.72156 0.94240 0.25000 1.00000
  Tl1 Tl 0.49439 0.48899 0.75000 1.00000
  Tl2 Tl 0.50561 0.51101 0.25000 1.00000
  Au1 Au 0.67311 0.84617 0.75000 1.00000
  Au2 Au 0.32689 0.15383 0.25000 1.00000
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