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Sm4CoTe2

Alexandria ALEX

Alex-ID: agm012178165 · Space group: Pbam (#55)

Basic Information

Formula
Sm4CoTe2
Alex-ID
agm012178165
Elements
3
Sites
14
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
423.59
ų
Cell a
4.2419
Å
Cell b
8.1057
Å
Cell c
12.3194
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4CoTe2
Sm
8.00 · 57.1%
Co
2.00 · 14.3%
Te
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.8326
eV/atom
Corrected total energy
-76.2586
eV
Raw total energy
-76.2586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4317
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_67_spg55

Decomposition

Sm5CoTe2 Sm6CoTe5 Sm5Co2

Computed at

2025-01-02 08:11:00

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: agm012178165).

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 agm012178165
data_agm012178165
_cell_length_a     4.24192
_cell_length_b     8.10568
_cell_length_c     12.31943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.58678
_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 0.00000 0.63508 0.30407 1.00000
  Sm2 Sm 0.00000 0.36492 0.69593 1.00000
  Sm3 Sm 0.00000 0.13508 0.19593 1.00000
  Sm4 Sm 0.00000 0.86492 0.80407 1.00000
  Sm5 Sm 0.50000 0.80182 0.05769 1.00000
  Sm6 Sm 0.50000 0.19818 0.94231 1.00000
  Sm7 Sm 0.50000 0.69818 0.55769 1.00000
  Sm8 Sm 0.50000 0.30182 0.44231 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.92701 0.33445 1.00000
  Te2 Te 0.50000 0.07299 0.66555 1.00000
  Te3 Te 0.50000 0.42701 0.16555 1.00000
  Te4 Te 0.50000 0.57299 0.83445 1.00000
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