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Sm5Te2Os

Alexandria ALEX

Alex-ID: agm045218261 · Space group: Pbam (#55)

Basic Information

Formula
Sm5Te2Os
Alex-ID
agm045218261
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
461.24
ų
Cell a
4.5272
Å
Cell b
8.1187
Å
Cell c
12.5490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Te2Os
Sm
10.00 · 62.5%
Te
4.00 · 25.0%
Os
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.7579
eV/atom
Corrected total energy
-94.3880
eV
Raw total energy
-94.3880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Sm6Te2Os Sm5Os2 SmTe

Computed at

2025-01-22 02:09:01

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: agm045218261).

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 agm045218261
data_agm045218261
_cell_length_a     4.52723
_cell_length_b     8.11868
_cell_length_c     12.54899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       461.23969
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.35782 0.69697 1.00000
  Sm4 Sm 0.50000 0.64218 0.30303 1.00000
  Sm5 Sm 0.50000 0.14218 0.19697 1.00000
  Sm6 Sm 0.50000 0.85782 0.80303 1.00000
  Sm7 Sm 0.00000 0.18679 0.93567 1.00000
  Sm8 Sm 0.00000 0.81321 0.06433 1.00000
  Sm9 Sm 0.00000 0.31321 0.43567 1.00000
  Sm10 Sm 0.00000 0.68679 0.56433 1.00000
  Te1 Te 0.00000 0.07098 0.67487 1.00000
  Te2 Te 0.00000 0.92902 0.32513 1.00000
  Te3 Te 0.00000 0.42902 0.17487 1.00000
  Te4 Te 0.00000 0.57098 0.82513 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
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