Navigation

HEAS Data Platform · Materials Science Database

TaTl2AuSe4

Alexandria ALEX

Alex-ID: agm004769488 · Space group: Fddd (#70)

Basic Information

Formula
TaTl2AuSe4
Alex-ID
agm004769488
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
493.84
ų
Cell a
5.9964
Å
Cell b
7.6161
Å
Cell c
12.1393
Å
α angle
84.42
°
β angle
75.70
°
γ angle
66.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTl2AuSe4
Ta
2.00 · 12.5%
Tl
4.00 · 25.0%
Au
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.5174
eV/atom
Corrected total energy
-75.9275
eV
Raw total energy
-75.9275
eV

Electronic Structure

Indirect band gap
1.5850
eV
Direct band gap
1.7305
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

Ta6Au2Se15 TlAu3Se2 TaSe3 TaTl3Se4

Computed at

2022-07-20 19:00:57.927057

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: agm004769488).

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 agm004769488
data_agm004769488
_cell_length_a     5.99643
_cell_length_b     7.61608
_cell_length_c     12.13931
_cell_angle_alpha  84.42033
_cell_angle_beta   75.70090
_cell_angle_gamma  66.81703
_cell_volume       493.83893
_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
  Ta1 Ta 0.75000 0.50000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.17562 0.00000 0.64876 1.00000
  Tl2 Tl 0.82438 0.00000 0.35124 1.00000
  Tl3 Tl 0.57438 0.50000 0.85124 1.00000
  Tl4 Tl 0.92562 0.50000 0.14876 1.00000
  Au1 Au 0.25000 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.26062 0.79174 0.12315 1.00000
  Se2 Se 0.17551 0.20826 0.87685 1.00000
  Se3 Se 0.94765 0.79174 0.87685 1.00000
  Se4 Se 0.61623 0.20826 0.12315 1.00000
  Se5 Se 0.48938 0.70826 0.37685 1.00000
  Se6 Se 0.57449 0.29174 0.62315 1.00000
  Se7 Se 0.80235 0.70826 0.62315 1.00000
  Se8 Se 0.13377 0.29174 0.37685 1.00000
Get direct link