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SbTeRu

Alexandria ALEX

Alex-ID: agm005653618 · Space group: Fdd2 (#43)

Basic Information

Formula
SbTeRu
Alex-ID
agm005653618
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
275.66
ų
Cell a
6.7304
Å
Cell b
6.7304
Å
Cell c
7.5792
Å
α angle
105.79
°
β angle
105.79
°
γ angle
112.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbTeRu
Sb
4.00 · 33.3%
Te
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-0.2272
eV/atom
Corrected total energy
-68.8856
eV
Raw total energy
-68.8856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
5.9187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9129_spg43

Decomposition

SbTeRu

Computed at

2023-06-18 08:36:35.816681

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: agm005653618).

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 agm005653618
data_agm005653618
_cell_length_a     6.73042
_cell_length_b     6.73042
_cell_length_c     7.57922
_cell_angle_alpha  105.78792
_cell_angle_beta   105.78792
_cell_angle_gamma  112.78161
_cell_volume       275.66495
_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
  Sb1 Sb 0.13222 0.43529 0.64088 1.00000
  Sb2 Sb 0.18529 0.38222 0.14088 1.00000
  Sb3 Sb 0.24133 0.04441 0.85912 1.00000
  Sb4 Sb 0.79441 0.49133 0.35912 1.00000
  Te1 Te 0.67695 0.88656 0.13811 1.00000
  Te2 Te 0.28884 0.99846 0.36189 1.00000
  Te3 Te 0.63656 0.92695 0.63811 1.00000
  Te4 Te 0.74846 0.53884 0.86189 1.00000
  Ru1 Ru 0.95907 0.96192 0.49531 1.00000
  Ru2 Ru 0.21376 0.71661 0.00469 1.00000
  Ru3 Ru 0.46661 0.46376 0.50469 1.00000
  Ru4 Ru 0.71192 0.20907 0.99531 1.00000
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