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Ce2Sm3ErTe6

Alexandria ALEX

Alex-ID: agm044477192 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Sm3ErTe6
Alex-ID
agm044477192
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.79
ų
Cell a
7.6638
Å
Cell b
7.6638
Å
Cell c
7.7372
Å
α angle
80.49
°
β angle
99.51
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm3ErTe6
Ce
2.00 · 16.7%
Sm
3.00 · 25.0%
Er
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-1.3535
eV/atom
Corrected total energy
-65.6931
eV
Raw total energy
-65.6931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
17.9275
Total magnetisation
2.2297
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ce3SmTe4 SmErTe2 SmTe

Computed at

2025-03-07 20:44:52

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: agm044477192).

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 agm044477192
data_agm044477192
_cell_length_a     7.66383
_cell_length_b     7.66383
_cell_length_c     7.73721
_cell_angle_alpha  80.48539
_cell_angle_beta   99.51461
_cell_angle_gamma  59.85764
_cell_volume       370.79437
_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 0.33451 0.33451 0.00000 1.00000
  Ce2 Ce 0.66549 0.66549 0.00000 1.00000
  Sm1 Sm 0.17089 0.17089 0.50000 1.00000
  Sm2 Sm 0.82911 0.82911 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.40721 0.91835 0.24693 1.00000
  Te2 Te 0.24041 0.75959 0.74781 1.00000
  Te3 Te 0.59279 0.08165 0.75307 1.00000
  Te4 Te 0.08165 0.59279 0.24693 1.00000
  Te5 Te 0.75959 0.24041 0.25219 1.00000
  Te6 Te 0.91835 0.40721 0.75307 1.00000
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