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CaTlTeI

Alexandria ALEX

Alex-ID: agm005200201 · Space group: R3m (#160)

Basic Information

Formula
CaTlTeI
Alex-ID
agm005200201
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
157.20
ų
Cell a
4.5816
Å
Cell b
4.5829
Å
Cell c
9.0397
Å
α angle
89.99
°
β angle
104.70
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlTeI
Ca
1.00 · 25.0%
Tl
1.00 · 25.0%
Te
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.1372
eV/atom
Corrected total energy
-13.6088
eV
Raw total energy
-13.6088
eV

Electronic Structure

Indirect band gap
2.1729
eV
Direct band gap
2.2803
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1534_spg160

Decomposition

TlI CaTe

Computed at

2022-07-10 09:59:36.759887

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: agm005200201).

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 agm005200201
data_agm005200201
_cell_length_a     4.58159
_cell_length_b     4.58289
_cell_length_c     9.03968
_cell_angle_alpha  89.99064
_cell_angle_beta   104.70357
_cell_angle_gamma  119.97719
_cell_volume       157.20210
_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
  Ca1 Ca 0.12084 0.95844 0.09462 1.00000
  Tl1 Tl 0.50302 0.14930 0.66785 1.00000
  Te1 Te 0.32223 0.55900 0.89649 1.00000
  I1 I 0.93180 0.36406 0.31070 1.00000
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