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TlCr4In

Alexandria ALEX

Alex-ID: agm005479736 · Space group: F-43m (#216)

Basic Information

Formula
TlCr4In
Alex-ID
agm005479736
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
90.61
ų
Cell a
5.0415
Å
Cell b
5.0415
Å
Cell c
5.0415
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCr4In
Tl
1.00 · 16.7%
Cr
4.00 · 66.7%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6047
eV/atom
Formation energy
0.6037
eV/atom
Corrected total energy
-40.0073
eV
Raw total energy
-40.0073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3075
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

In Cr Tl6In

Computed at

2023-03-20 15:47:38.387952

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: agm005479736).

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 agm005479736
data_agm005479736
_cell_length_a     5.04153
_cell_length_b     5.04153
_cell_length_c     5.04153
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       90.60912
_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 0.87479 0.37507 0.37507 1.00000
  Cr2 Cr 0.37507 0.37507 0.87479 1.00000
  Cr3 Cr 0.37507 0.87479 0.37507 1.00000
  Cr4 Cr 0.37507 0.37507 0.37507 1.00000
  In1 In 0.75000 0.75000 0.75000 1.00000
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