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Ce3SmTe4

Alexandria ALEX

Alex-ID: agm014257160 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce3SmTe4
Alex-ID
agm014257160
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
253.81
ų
Cell a
14.8701
Å
Cell b
14.8701
Å
Cell c
14.8701
Å
α angle
17.30
°
β angle
17.30
°
γ angle
17.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3SmTe4
Ce
3.00 · 37.5%
Sm
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.3745
eV/atom
Corrected total energy
-46.0878
eV
Raw total energy
-46.0878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3824
Total magnetisation
3.3380
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

Ce3SmTe4

Computed at

2024-08-18 15:20:02.071785

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: agm014257160).

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 agm014257160
data_agm014257160
_cell_length_a     14.87007
_cell_length_b     14.87007
_cell_length_c     14.87007
_cell_angle_alpha  17.30281
_cell_angle_beta   17.30281
_cell_angle_gamma  17.30281
_cell_volume       253.80622
_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 0.74982 0.74982 0.74982 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.25018 0.25018 0.25018 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.62583 0.62583 0.62583 1.00000
  Te2 Te 0.87523 0.87523 0.87523 1.00000
  Te3 Te 0.37417 0.37417 0.37417 1.00000
  Te4 Te 0.12477 0.12477 0.12477 1.00000
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