Navigation

HEAS Data Platform · Materials Science Database

TlFe

Alexandria ALEX

Alex-ID: agm005472247 · Space group: Cm (#8)

Basic Information

Formula
TlFe
Alex-ID
agm005472247
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
121.16
ų
Cell a
5.6395
Å
Cell b
5.6395
Å
Cell c
7.1618
Å
α angle
88.60
°
β angle
88.60
°
γ angle
32.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFe
Tl
3.00 · 50.0%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.4413
eV/atom
Formation energy
0.4413
eV/atom
Corrected total energy
-29.8390
eV
Raw total energy
-29.8389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
2.6561
Total magnetisation
7.8539
μB

Additional Information

Prototype ID

AB_1583_spg8

Decomposition

Fe Tl

Computed at

2023-03-20 20:58:40.900113

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: agm005472247).

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 agm005472247
data_agm005472247
_cell_length_a     5.63946
_cell_length_b     5.63946
_cell_length_c     7.16182
_cell_angle_alpha  88.59728
_cell_angle_beta   88.59728
_cell_angle_gamma  32.14904
_cell_volume       121.16291
_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 0.95405 0.95405 0.11575 1.00000
  Tl2 Tl 0.98483 0.98483 0.58642 1.00000
  Tl3 Tl 0.22074 0.22074 0.91577 1.00000
  Fe1 Fe 0.30747 0.30747 0.36866 1.00000
  Fe2 Fe 0.71259 0.71259 0.58451 1.00000
  Fe3 Fe 0.65365 0.65365 0.26222 1.00000
Get direct link