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Cs3Sm(TmTe3)2

Alexandria ALEX

Alex-ID: agm034832661 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Sm(TmTe3)2
Alex-ID
agm034832661
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
480.19
ų
Cell a
11.3089
Å
Cell b
11.3089
Å
Cell c
10.3516
Å
α angle
67.40
°
β angle
67.40
°
γ angle
23.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Sm(TmTe3)2
Cs
3.00 · 25.0%
Sm
1.00 · 8.3%
Tm
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.3711
eV/atom
Corrected total energy
-51.5389
eV
Raw total energy
-51.5388
eV

Electronic Structure

Indirect band gap
1.2812
eV
Direct band gap
1.3873
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CsTmTe2 CsSmTe2

Computed at

2024-11-09 05:25:39.788271

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: agm034832661).

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 agm034832661
data_agm034832661
_cell_length_a     11.30895
_cell_length_b     11.30895
_cell_length_c     10.35156
_cell_angle_alpha  67.39769
_cell_angle_beta   67.39769
_cell_angle_gamma  23.22472
_cell_volume       480.19486
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.83466 0.83466 0.83225 1.00000
  Cs3 Cs 0.16534 0.16534 0.16775 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.83195 0.83195 0.33493 1.00000
  Tm2 Tm 0.16805 0.16805 0.66507 1.00000
  Te1 Te 0.34401 0.34401 0.12200 1.00000
  Te2 Te 0.68056 0.68056 0.45256 1.00000
  Te3 Te 0.65599 0.65599 0.87800 1.00000
  Te4 Te 0.01608 0.01608 0.77657 1.00000
  Te5 Te 0.98392 0.98392 0.22343 1.00000
  Te6 Te 0.31944 0.31944 0.54744 1.00000
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