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Sm5GeTe5

Alexandria ALEX

Alex-ID: agm003672484 · Space group: C2/m (#12)

Basic Information

Formula
Sm5GeTe5
Alex-ID
agm003672484
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.67
ų
Cell a
6.2352
Å
Cell b
7.6521
Å
Cell c
8.7818
Å
α angle
106.93
°
β angle
90.00
°
γ angle
114.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5GeTe5
Sm
5.00 · 45.5%
Ge
1.00 · 9.1%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.3729
eV/atom
Corrected total energy
-59.0450
eV
Raw total energy
-59.0450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_17_spg5

Decomposition

Sm2Te3 Sm3GeTe2

Computed at

2022-04-09 12:44:59.753757

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: agm003672484).

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 agm003672484
data_agm003672484
_cell_length_a     6.23517
_cell_length_b     7.65212
_cell_length_c     8.78181
_cell_angle_alpha  106.93263
_cell_angle_beta   90.00000
_cell_angle_gamma  114.04252
_cell_volume       362.66821
_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 0.84274 0.68549 0.16140 1.00000
  Sm2 Sm 0.84267 0.68535 0.68020 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.15733 0.31465 0.31980 1.00000
  Sm5 Sm 0.15726 0.31451 0.83860 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.67039 0.34078 0.33596 1.00000
  Te2 Te 0.66441 0.32882 0.82640 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33559 0.67118 0.17360 1.00000
  Te5 Te 0.32961 0.65922 0.66404 1.00000
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