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Cs3Sm(DyTe3)2

Alexandria ALEX

Alex-ID: agm036129253 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Sm(DyTe3)2
Alex-ID
agm036129253
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
486.55
ų
Cell a
11.3421
Å
Cell b
11.3421
Å
Cell c
10.3760
Å
α angle
67.64
°
β angle
112.36
°
γ angle
156.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Sm(DyTe3)2
Cs
3.00 · 25.0%
Sm
1.00 · 8.3%
Dy
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.3908
eV/atom
Corrected total energy
-52.0403
eV
Raw total energy
-52.0403
eV

Electronic Structure

Indirect band gap
1.2775
eV
Direct band gap
1.4095
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

CsDyTe2 CsSmTe2

Computed at

2025-01-08 19:03:38

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: agm036129253).

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 agm036129253
data_agm036129253
_cell_length_a     11.34212
_cell_length_b     11.34212
_cell_length_c     10.37597
_cell_angle_alpha  67.64230
_cell_angle_beta   112.35770
_cell_angle_gamma  156.69900
_cell_volume       486.54654
_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 0.16585 0.83415 0.83241 1.00000
  Cs3 Cs 0.83415 0.16585 0.16759 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.16760 0.83240 0.33421 1.00000
  Dy2 Dy 0.83240 0.16760 0.66579 1.00000
  Te1 Te 0.65529 0.34471 0.11931 1.00000
  Te2 Te 0.31997 0.68003 0.45124 1.00000
  Te3 Te 0.34471 0.65529 0.88069 1.00000
  Te4 Te 0.98518 0.01482 0.77852 1.00000
  Te5 Te 0.01482 0.98518 0.22148 1.00000
  Te6 Te 0.68003 0.31997 0.54876 1.00000
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