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TlCr4Se

Alexandria ALEX

Alex-ID: agm005484309 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
TlCr4Se
Alex-ID
agm005484309
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
88.80
ų
Cell a
5.0078
Å
Cell b
5.0078
Å
Cell c
5.0078
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCr4Se
Tl
1.00 · 16.7%
Cr
4.00 · 66.7%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.8520
eV/atom
Formation energy
0.6816
eV/atom
Corrected total energy
-40.2606
eV
Raw total energy
-40.2606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

TlCr3Se5 Cr Tl2Se

Computed at

2023-03-20 15:56:50.008322

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: agm005484309).

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 agm005484309
data_agm005484309
_cell_length_a     5.00783
_cell_length_b     5.00783
_cell_length_c     5.00783
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       88.80447
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.87066 0.37645 0.37645 1.00000
  Cr2 Cr 0.37645 0.37645 0.87066 1.00000
  Cr3 Cr 0.37645 0.87066 0.37645 1.00000
  Cr4 Cr 0.37645 0.37645 0.37645 1.00000
  Se1 Se 0.75000 0.75000 0.75000 1.00000
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