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Ba3(TlAu)2

Alexandria ALEX

Alex-ID: agm009034445 · Space group: Cmmm (#65)

Basic Information

Formula
Ba3(TlAu)2
Alex-ID
agm009034445
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
246.93
ų
Cell a
12.5375
Å
Cell b
12.5375
Å
Cell c
4.2667
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(TlAu)2
Ba
3.00 · 42.9%
Tl
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.5536
eV/atom
Corrected total energy
-20.9305
eV
Raw total energy
-20.9305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
5.2036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

BaTl2 BaAu

Computed at

2025-06-08 20:53:47

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: agm009034445).

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 agm009034445
data_agm009034445
_cell_length_a     12.53750
_cell_length_b     12.53750
_cell_length_c     4.26673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.39710
_cell_volume       246.92646
_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
  Ba1 Ba 0.16942 0.83058 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ba3 Ba 0.83058 0.16942 0.50000 1.00000
  Tl1 Tl 0.41820 0.58180 0.00000 1.00000
  Tl2 Tl 0.58180 0.41820 0.00000 1.00000
  Au1 Au 0.28466 0.71534 0.00000 1.00000
  Au2 Au 0.71534 0.28466 0.00000 1.00000
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