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Cs2TlTe9

Alexandria ALEX

Alex-ID: agm101975558 · Space group: C2/m (#12)

Basic Information

Formula
Cs2TlTe9
Alex-ID
agm101975558
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
483.06
ų
Cell a
4.4615
Å
Cell b
10.8875
Å
Cell c
11.6775
Å
α angle
119.23
°
β angle
100.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlTe9
Cs
2.00 · 16.7%
Tl
1.00 · 8.3%
Te
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.3272
eV/atom
Corrected total energy
-36.2800
eV
Raw total energy
-36.2800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_599_spg1

Decomposition

Tl2Te3 Cs2Te5 Te

Computed at

2025-05-21 13:06:24

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: agm101975558).

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 agm101975558
data_agm101975558
_cell_length_a     4.46149
_cell_length_b     10.88747
_cell_length_c     11.67752
_cell_angle_alpha  119.23217
_cell_angle_beta   100.97806
_cell_angle_gamma  89.99699
_cell_volume       483.06393
_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 0.28181 0.71478 0.39786 1.00000
  Cs2 Cs 0.96815 0.36863 0.76876 1.00000
  Tl1 Tl 0.12474 0.04165 0.08341 1.00000
  Te1 Te 0.61919 0.81100 0.07195 1.00000
  Te2 Te 0.62490 0.54163 0.08331 1.00000
  Te3 Te 0.78091 0.40383 0.39440 1.00000
  Te4 Te 0.63038 0.27213 0.09462 1.00000
  Te5 Te 0.47074 0.06564 0.77579 1.00000
  Te6 Te 0.29336 0.22014 0.41545 1.00000
  Te7 Te 0.46912 0.67953 0.77225 1.00000
  Te8 Te 0.77940 0.01773 0.39090 1.00000
  Te9 Te 0.95731 0.86332 0.75129 1.00000
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