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TlCr3Te5

Alexandria ALEX

Alex-ID: agm012490638 · Space group: C2/m (#12)

Basic Information

Formula
TlCr3Te5
Alex-ID
agm012490638
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
503.61
ų
Cell a
11.0235
Å
Cell b
11.0235
Å
Cell c
13.7061
Å
α angle
58.36
°
β angle
58.36
°
γ angle
20.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCr3Te5
Tl
2.00 · 11.1%
Cr
6.00 · 33.3%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.2288
eV/atom
Corrected total energy
-98.0083
eV
Raw total energy
-98.0083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2053
eV
DOS at Fermi level
6.7158
Total magnetisation
18.1231
μB

Additional Information

Prototype ID

AB3C5_62_spg12

Decomposition

Cr2Te3 TlCrTe2

Computed at

2024-09-26 03:49:32.852901

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: agm012490638).

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 agm012490638
data_agm012490638
_cell_length_a     11.02354
_cell_length_b     11.02354
_cell_length_c     13.70611
_cell_angle_alpha  58.36385
_cell_angle_beta   58.36385
_cell_angle_gamma  20.94484
_cell_volume       503.60720
_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 0.73644 0.73644 0.19121 1.00000
  Tl2 Tl 0.26356 0.26356 0.80879 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.83770 0.83770 0.38547 1.00000
  Cr4 Cr 0.16230 0.16230 0.61453 1.00000
  Cr5 Cr 0.01085 0.01085 0.22760 1.00000
  Cr6 Cr 0.98915 0.98915 0.77240 1.00000
  Te1 Te 0.91717 0.91717 0.14824 1.00000
  Te2 Te 0.08283 0.08283 0.85176 1.00000
  Te3 Te 0.59133 0.59133 0.08260 1.00000
  Te4 Te 0.40867 0.40867 0.91740 1.00000
  Te5 Te 0.42384 0.42384 0.39209 1.00000
  Te6 Te 0.57616 0.57616 0.60791 1.00000
  Te7 Te 0.25290 0.25290 0.38213 1.00000
  Te8 Te 0.74710 0.74710 0.61787 1.00000
  Te9 Te 0.08074 0.08074 0.34466 1.00000
  Te10 Te 0.91926 0.91926 0.65534 1.00000
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