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CsTcTe2

Alexandria ALEX

Alex-ID: agm005490881 · Space group: I-42d (#122)

Basic Information

Formula
CsTcTe2
Alex-ID
agm005490881
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
316.19
ų
Cell a
7.4639
Å
Cell b
7.4639
Å
Cell c
7.4639
Å
α angle
113.28
°
β angle
113.28
°
γ angle
102.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTcTe2
Cs
2.00 · 25.0%
Tc
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3466
eV/atom
Formation energy
-0.2012
eV/atom
Corrected total energy
-36.6213
eV
Raw total energy
-36.6213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6536
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

TcTe2 Tc CsTe

Computed at

2023-03-19 04:42:47.109697

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: agm005490881).

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 agm005490881
data_agm005490881
_cell_length_a     7.46391
_cell_length_b     7.46391
_cell_length_c     7.46391
_cell_angle_alpha  113.27922
_cell_angle_beta   113.27922
_cell_angle_gamma  102.09747
_cell_volume       316.18945
_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
  Cs1 Cs 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.25028 0.62500 0.12528 1.00000
  Te2 Te 0.49972 0.12500 0.87472 1.00000
  Te3 Te 0.37500 0.50028 0.62528 1.00000
  Te4 Te 0.87500 0.74972 0.37472 1.00000
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