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Sm3CuTe2

Alexandria ALEX

Alex-ID: agm005757251 · Space group: C2/m (#12)

Basic Information

Formula
Sm3CuTe2
Alex-ID
agm005757251
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.92
ų
Cell a
7.4559
Å
Cell b
7.4559
Å
Cell c
7.6913
Å
α angle
99.41
°
β angle
99.41
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3CuTe2
Sm
6.00 · 50.0%
Cu
2.00 · 16.7%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.9442
eV/atom
Corrected total energy
-60.5585
eV
Raw total energy
-60.5585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
9.4588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

SmCu SmTe

Computed at

2023-08-17 16:41:38.391544

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: agm005757251).

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 agm005757251
data_agm005757251
_cell_length_a     7.45588
_cell_length_b     7.45588
_cell_length_c     7.69129
_cell_angle_alpha  99.40550
_cell_angle_beta   99.40547
_cell_angle_gamma  120.00470
_cell_volume       349.92231
_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
  Sm1 Sm 0.60867 0.94201 0.77365 1.00000
  Sm2 Sm 0.05799 0.39132 0.22635 1.00000
  Sm3 Sm 0.90518 0.58810 0.76737 1.00000
  Sm4 Sm 0.25477 0.23851 0.76737 1.00000
  Sm5 Sm 0.41190 0.09482 0.23263 1.00000
  Sm6 Sm 0.76149 0.74523 0.23263 1.00000
  Cu1 Cu 0.00229 0.99771 1.00000 1.00000
  Cu2 Cu 0.66438 0.33562 1.00000 1.00000
  Te1 Te 0.83334 0.16666 0.50000 1.00000
  Te2 Te 0.33333 0.66666 0.00000 1.00000
  Te3 Te 0.17583 0.82417 0.50000 1.00000
  Te4 Te 0.49084 0.50916 0.50000 1.00000
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