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AlTl2(CrTe3)2

Alexandria ALEX

Alex-ID: agm004587770 · Space group: C2/m (#12)

Basic Information

Formula
AlTl2(CrTe3)2
Alex-ID
agm004587770
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.23
ų
Cell a
7.0033
Å
Cell b
7.0033
Å
Cell c
8.3149
Å
α angle
97.93
°
β angle
97.93
°
γ angle
120.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTl2(CrTe3)2
Al
1.00 · 9.1%
Tl
2.00 · 18.2%
Cr
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.2763
eV/atom
Corrected total energy
-49.6139
eV
Raw total energy
-49.6139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
4.8029
Total magnetisation
5.5320
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Tl(CrTe2)2 AlTlTe2

Computed at

2022-06-23 05:10:24.880764

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: agm004587770).

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 agm004587770
data_agm004587770
_cell_length_a     7.00326
_cell_length_b     7.00326
_cell_length_c     8.31486
_cell_angle_alpha  97.92722
_cell_angle_beta   97.92722
_cell_angle_gamma  120.57881
_cell_volume       337.22737
_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
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.83707 0.16293 0.00000 1.00000
  Tl2 Tl 0.16293 0.83707 0.00000 1.00000
  Cr1 Cr 0.32934 0.67066 0.50000 1.00000
  Cr2 Cr 0.67066 0.32934 0.50000 1.00000
  Te1 Te 0.72230 0.72230 0.68381 1.00000
  Te2 Te 0.06353 0.40171 0.68953 1.00000
  Te3 Te 0.27770 0.27770 0.31619 1.00000
  Te4 Te 0.40171 0.06353 0.68953 1.00000
  Te5 Te 0.93647 0.59829 0.31047 1.00000
  Te6 Te 0.59829 0.93647 0.31047 1.00000
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