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Sm8GeTe4As3

Alexandria ALEX

Alex-ID: agm078395138 · Space group: R-3m (#166)

Basic Information

Formula
Sm8GeTe4As3
Alex-ID
agm078395138
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
463.31
ų
Cell a
8.6816
Å
Cell b
8.6816
Å
Cell c
8.6816
Å
α angle
60.06
°
β angle
60.06
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8GeTe4As3
Sm
8.00 · 50.0%
Ge
1.00 · 6.3%
Te
4.00 · 25.0%
As
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.4602
eV/atom
Corrected total energy
-92.2835
eV
Raw total energy
-92.2834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Sm2TeAs Sm6GeTe3As2

Computed at

2025-02-26 09:32:27

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: agm078395138).

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 agm078395138
data_agm078395138
_cell_length_a     8.68158
_cell_length_b     8.68158
_cell_length_c     8.68158
_cell_angle_alpha  60.06032
_cell_angle_beta   60.06032
_cell_angle_gamma  60.06032
_cell_volume       463.31338
_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 0.73920 0.27889 0.73920 1.00000
  Sm2 Sm 0.26080 0.72111 0.26080 1.00000
  Sm3 Sm 0.27889 0.73920 0.73920 1.00000
  Sm4 Sm 0.72111 0.26080 0.26080 1.00000
  Sm5 Sm 0.73920 0.73920 0.27889 1.00000
  Sm6 Sm 0.26080 0.26080 0.72111 1.00000
  Sm7 Sm 0.25985 0.25985 0.25985 1.00000
  Sm8 Sm 0.74015 0.74015 0.74015 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
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