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Ce3Sm3DyTe8

Alexandria ALEX

Alex-ID: agm004701002 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce3Sm3DyTe8
Alex-ID
agm004701002
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
499.11
ų
Cell a
8.9047
Å
Cell b
8.9045
Å
Cell c
8.9030
Å
α angle
120.01
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sm3DyTe8
Ce
3.00 · 20.0%
Sm
3.00 · 20.0%
Dy
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.4104
eV/atom
Corrected total energy
-82.8661
eV
Raw total energy
-82.8661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.2046
Total magnetisation
3.7895
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Ce3Sm3DyTe8

Computed at

2023-02-24 11:02:15.243274

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: agm004701002).

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 agm004701002
data_agm004701002
_cell_length_a     8.90474
_cell_length_b     8.90446
_cell_length_c     8.90295
_cell_angle_alpha  120.00676
_cell_angle_beta   89.99998
_cell_angle_gamma  120.00116
_cell_volume       499.10930
_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
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.24877 0.49754 0.24631 1.00000
  Te2 Te 0.75123 0.50246 0.75369 1.00000
  Te3 Te 0.74985 0.49970 0.24728 1.00000
  Te4 Te 0.25015 0.50030 0.75272 1.00000
  Te5 Te 0.74989 0.99743 0.24733 1.00000
  Te6 Te 0.25011 0.00257 0.75267 1.00000
  Te7 Te 0.24754 0.99743 0.24733 1.00000
  Te8 Te 0.75246 0.00257 0.75267 1.00000
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