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CeSm2Te

Alexandria ALEX

Alex-ID: agm005115685 · Space group: R3m (#160)

Basic Information

Formula
CeSm2Te
Alex-ID
agm005115685
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
133.93
ų
Cell a
3.9313
Å
Cell b
3.9313
Å
Cell c
10.2604
Å
α angle
78.96
°
β angle
78.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm2Te
Ce
1.00 · 25.0%
Sm
2.00 · 50.0%
Te
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2450
eV/atom
Formation energy
-0.4649
eV/atom
Corrected total energy
-20.3823
eV
Raw total energy
-20.3823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
7.4190
Total magnetisation
1.8789
μB

Additional Information

Prototype ID

ABC2_900_spg160

Decomposition

CeSmTe Sm

Computed at

2022-07-06 23:42:33.967566

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: agm005115685).

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 agm005115685
data_agm005115685
_cell_length_a     3.93125
_cell_length_b     3.93125
_cell_length_c     10.26040
_cell_angle_alpha  78.95535
_cell_angle_beta   78.95535
_cell_angle_gamma  60.00000
_cell_volume       133.92515
_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 0.49956 0.49956 0.50133 1.00000
  Sm1 Sm 0.07173 0.07173 0.78480 1.00000
  Sm2 Sm 0.26183 0.26183 0.21452 1.00000
  Te1 Te 0.66689 0.66689 0.99934 1.00000
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