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Sm5(ZnTe)2

Alexandria ALEX

Alex-ID: agm005564342 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Sm5(ZnTe)2
Alex-ID
agm005564342
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
511.05
ų
Cell a
8.1021
Å
Cell b
7.9020
Å
Cell c
8.9514
Å
α angle
90.00
°
β angle
63.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(ZnTe)2
Sm
10.00 · 55.6%
Zn
4.00 · 22.2%
Te
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.7367
eV/atom
Corrected total energy
-78.1757
eV
Raw total energy
-78.1757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8985
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Sm4Zn3 Sm6ZnTe5 Sm

Computed at

2023-06-03 13:28:51.399350

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: agm005564342).

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 agm005564342
data_agm005564342
_cell_length_a     8.10210
_cell_length_b     7.90198
_cell_length_c     8.95143
_cell_angle_alpha  90.00000
_cell_angle_beta   63.09202
_cell_angle_gamma  90.00000
_cell_volume       511.04790
_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 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.46377 0.16259 0.73672 1.00000
  Sm4 Sm 0.79951 0.83741 0.73672 1.00000
  Sm5 Sm 0.29951 0.66259 0.73672 1.00000
  Sm6 Sm 0.96377 0.33741 0.73672 1.00000
  Sm7 Sm 0.53623 0.83741 0.26328 1.00000
  Sm8 Sm 0.20049 0.16259 0.26328 1.00000
  Sm9 Sm 0.70049 0.33741 0.26328 1.00000
  Sm10 Sm 0.03623 0.66259 0.26328 1.00000
  Zn1 Zn 0.12553 0.37976 0.00000 1.00000
  Zn2 Zn 0.87447 0.62024 1.00000 1.00000
  Zn3 Zn 0.37447 0.87976 1.00000 1.00000
  Zn4 Zn 0.62553 0.12024 0.00000 1.00000
  Te1 Te 0.20236 0.00000 0.59528 1.00000
  Te2 Te 0.70236 0.50000 0.59528 1.00000
  Te3 Te 0.79764 0.00000 0.40472 1.00000
  Te4 Te 0.29764 0.50000 0.40472 1.00000
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