Navigation

HEAS Data Platform · Materials Science Database

Ce3Sm3YTe8

Alexandria ALEX

Alex-ID: agm044931202 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce3Sm3YTe8
Alex-ID
agm044931202
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
499.34
ų
Cell a
8.9032
Å
Cell b
8.9032
Å
Cell c
8.9032
Å
α angle
60.03
°
β angle
60.03
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sm3YTe8
Ce
3.00 · 20.0%
Sm
3.00 · 20.0%
Y
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.4156
eV/atom
Corrected total energy
-84.8024
eV
Raw total energy
-84.8024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.2715
Total magnetisation
3.8007
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Ce3Sm3YTe8

Computed at

2024-11-13 23:49:04.201723

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: agm044931202).

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 agm044931202
data_agm044931202
_cell_length_a     8.90321
_cell_length_b     8.90321
_cell_length_c     8.90321
_cell_angle_alpha  60.02740
_cell_angle_beta   60.02740
_cell_angle_gamma  60.02740
_cell_volume       499.33844
_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 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.25122 0.25122 0.25122 1.00000
  Te2 Te 0.74878 0.74878 0.74878 1.00000
  Te3 Te 0.75050 0.25211 0.75050 1.00000
  Te4 Te 0.24950 0.74789 0.24950 1.00000
  Te5 Te 0.75050 0.75050 0.25211 1.00000
  Te6 Te 0.24950 0.24950 0.74789 1.00000
  Te7 Te 0.25211 0.75050 0.75050 1.00000
  Te8 Te 0.74789 0.24950 0.24950 1.00000
Get direct link