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TlCr4As

Alexandria ALEX

Alex-ID: agm005461718 · Space group: F-43m (#216)

Basic Information

Formula
TlCr4As
Alex-ID
agm005461718
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
87.26
ų
Cell a
4.9786
Å
Cell b
4.9786
Å
Cell c
4.9786
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCr4As
Tl
1.00 · 16.7%
Cr
4.00 · 66.7%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
0.7005
eV/atom
Formation energy
0.6245
eV/atom
Corrected total energy
-41.7623
eV
Raw total energy
-41.7623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Cr5As4 Tl Cr

Computed at

2023-03-20 15:42:24.737429

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: agm005461718).

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 agm005461718
data_agm005461718
_cell_length_a     4.97864
_cell_length_b     4.97864
_cell_length_c     4.97864
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       87.26056
_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 0.75000 0.75000 0.75000 1.00000
  Cr1 Cr 0.87026 0.37658 0.37658 1.00000
  Cr2 Cr 0.37658 0.37658 0.87026 1.00000
  Cr3 Cr 0.37658 0.87026 0.37658 1.00000
  Cr4 Cr 0.37658 0.37658 0.37658 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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