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Tl3Cr2

Alexandria ALEX

Alex-ID: agm005507589 · Space group: Fdd2 (#43)

Basic Information

Formula
Tl3Cr2
Alex-ID
agm005507589
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
231.79
ų
Cell a
9.0949
Å
Cell b
7.7979
Å
Cell c
6.2297
Å
α angle
79.98
°
β angle
57.60
°
γ angle
42.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cr2
Tl
6.00 · 60.0%
Cr
4.00 · 40.0%

Energy & Stability

Energy above hull
0.6468
eV/atom
Formation energy
0.6468
eV/atom
Corrected total energy
-46.2231
eV
Raw total energy
-46.2231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
7.0349
Total magnetisation
15.9266
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Cr Tl

Computed at

2023-03-20 05:32:22.603704

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: agm005507589).

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 agm005507589
data_agm005507589
_cell_length_a     9.09487
_cell_length_b     7.79790
_cell_length_c     6.22969
_cell_angle_alpha  79.98292
_cell_angle_beta   57.59972
_cell_angle_gamma  42.41737
_cell_volume       231.78684
_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 0.74457 0.46311 0.38869 1.00000
  Tl2 Tl 0.40363 0.38869 0.46311 1.00000
  Tl3 Tl 0.78689 0.50543 0.84637 1.00000
  Tl4 Tl 0.86131 0.84637 0.50543 1.00000
  Tl5 Tl 0.08309 0.91691 0.91691 1.00000
  Tl6 Tl 0.33309 0.16691 0.16691 1.00000
  Cr1 Cr 0.19974 0.89202 0.33928 1.00000
  Cr2 Cr 0.56897 0.33928 0.89202 1.00000
  Cr3 Cr 0.35798 0.05026 0.68103 1.00000
  Cr4 Cr 0.91072 0.68103 0.05026 1.00000
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