Navigation

HEAS Data Platform · Materials Science Database

TlFeTeW

Alexandria ALEX

Alex-ID: agm002065166 · Space group: Cm (#8)

Basic Information

Formula
TlFeTeW
Alex-ID
agm002065166
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
95.80
ų
Cell a
3.9047
Å
Cell b
3.9060
Å
Cell c
7.3187
Å
α angle
82.66
°
β angle
82.91
°
γ angle
60.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFeTeW
Tl
1.00 · 25.0%
Te
1.00 · 25.0%
Fe
1.00 · 25.0%
W
1.00 · 25.0%

Energy & Stability

Energy above hull
0.5506
eV/atom
Formation energy
0.3966
eV/atom
Corrected total energy
-25.3373
eV
Raw total energy
-25.3373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

Fe7W6 FeTe2 Tl2Te W

Computed at

2021-11-10 16:43:13

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: agm002065166).

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 agm002065166
data_agm002065166
_cell_length_a     3.90474
_cell_length_b     3.90599
_cell_length_c     7.31869
_cell_angle_alpha  82.66188
_cell_angle_beta   82.90557
_cell_angle_gamma  60.15858
_cell_volume       95.79679
_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
  Tl1 Tl 0.03885 0.97056 0.72840 1.00000
  Te1 Te 0.45958 0.39801 0.15718 1.00000
  Fe1 Fe 0.10052 0.03600 0.33289 1.00000
  W1 W 0.75297 0.68696 0.42421 1.00000
Get direct link