Navigation

HEAS Data Platform · Materials Science Database

Ca3Sm2DyTe6

Alexandria ALEX

Alex-ID: agm004615367 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Sm2DyTe6
Alex-ID
agm004615367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.13
ų
Cell a
7.6534
Å
Cell b
7.6534
Å
Cell c
7.8199
Å
α angle
99.42
°
β angle
99.42
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Sm2DyTe6
Ca
3.00 · 25.0%
Sm
2.00 · 16.7%
Dy
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-1.4813
eV/atom
Corrected total energy
-56.6821
eV
Raw total energy
-56.6821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

SmTe CaTe DyTe

Computed at

2022-06-26 15:51:22.343046

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: agm004615367).

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 agm004615367
data_agm004615367
_cell_length_a     7.65339
_cell_length_b     7.65339
_cell_length_c     7.81988
_cell_angle_alpha  99.41592
_cell_angle_beta   99.41592
_cell_angle_gamma  119.93469
_cell_volume       375.13350
_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
  Ca1 Ca 0.16882 0.83118 0.50000 1.00000
  Ca2 Ca 0.83118 0.16882 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.33433 0.66567 0.00000 1.00000
  Sm2 Sm 0.66567 0.33433 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.91747 0.58875 0.75130 1.00000
  Te2 Te 0.75554 0.75554 0.25048 1.00000
  Te3 Te 0.08253 0.41125 0.24870 1.00000
  Te4 Te 0.58875 0.91747 0.75130 1.00000
  Te5 Te 0.24446 0.24446 0.74952 1.00000
  Te6 Te 0.41125 0.08253 0.24870 1.00000
Get direct link