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Ce3Sm3TmTe8

Alexandria ALEX

Alex-ID: agm004700985 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Sm3TmTe8
Alex-ID
agm004700985
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
498.86
ų
Cell a
8.8957
Å
Cell b
8.8740
Å
Cell c
8.9087
Å
α angle
119.87
°
β angle
90.00
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sm3TmTe8
Ce
3.00 · 20.0%
Sm
3.00 · 20.0%
Tm
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.3963
eV/atom
Corrected total energy
-82.5221
eV
Raw total energy
-82.5221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
25.7752
Total magnetisation
1.2841
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Ce3(SmTe2)4 Tm3Te4 Sm5Te6 Ce4SmTe5

Computed at

2023-02-24 11:02:15.491276

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: agm004700985).

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 agm004700985
data_agm004700985
_cell_length_a     8.89572
_cell_length_b     8.87398
_cell_length_c     8.90873
_cell_angle_alpha  119.87381
_cell_angle_beta   90.00248
_cell_angle_gamma  119.91456
_cell_volume       498.85540
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.25124 0.50246 0.25361 1.00000
  Te2 Te 0.74876 0.49754 0.74639 1.00000
  Te3 Te 0.75239 0.50462 0.25486 1.00000
  Te4 Te 0.24761 0.49538 0.74514 1.00000
  Te5 Te 0.75238 0.00263 0.25492 1.00000
  Te6 Te 0.24762 0.99737 0.74508 1.00000
  Te7 Te 0.25028 0.00263 0.25505 1.00000
  Te8 Te 0.74972 0.99737 0.74495 1.00000
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