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Cs2Tm(CdTe2)2

Alexandria ALEX

Alex-ID: agm004559014 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Tm(CdTe2)2
Alex-ID
agm004559014
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.82
ų
Cell a
4.5125
Å
Cell b
9.2810
Å
Cell c
9.1931
Å
α angle
111.78
°
β angle
104.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tm(CdTe2)2
Cs
2.00 · 22.2%
Tm
1.00 · 11.1%
Cd
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.8753
eV/atom
Corrected total energy
-28.4758
eV
Raw total energy
-28.4758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

CsTmCdTe3 Cs2CdTe2 Cd

Computed at

2022-06-19 11:29:57.869508

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: agm004559014).

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 agm004559014
data_agm004559014
_cell_length_a     4.51247
_cell_length_b     9.28096
_cell_length_c     9.19307
_cell_angle_alpha  111.77681
_cell_angle_beta   104.20712
_cell_angle_gamma  90.00000
_cell_volume       344.81843
_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 0.12836 0.56962 0.25671 1.00000
  Cs2 Cs 0.87164 0.43038 0.74329 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.68757 0.00404 0.37513 1.00000
  Cd2 Cd 0.31243 0.99596 0.62487 1.00000
  Te1 Te 0.18251 0.20450 0.36502 1.00000
  Te2 Te 0.81749 0.79550 0.63498 1.00000
  Te3 Te 0.52085 0.78623 0.04169 1.00000
  Te4 Te 0.47915 0.21377 0.95831 1.00000
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