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Sc2TeOs

Alexandria ALEX

Alex-ID: agm002886331 · Space group: I-42d (#122)

Basic Information

Formula
Sc2TeOs
Alex-ID
agm002886331
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
175.17
ų
Cell a
7.5449
Å
Cell b
7.5449
Å
Cell c
6.1589
Å
α angle
52.23
°
β angle
52.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TeOs
Sc
4.00 · 50.0%
Te
2.00 · 25.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6411
eV/atom
Formation energy
-0.1417
eV/atom
Corrected total energy
-55.2026
eV
Raw total energy
-55.2026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Sc5Os3 ScTe ScOs2

Computed at

2016-01-09 01:52:04

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: agm002886331).

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 agm002886331
data_agm002886331
_cell_length_a     7.54485
_cell_length_b     7.54485
_cell_length_c     6.15891
_cell_angle_alpha  52.22841
_cell_angle_beta   52.22841
_cell_angle_gamma  90.00000
_cell_volume       175.17470
_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
  Sc1 Sc 0.67244 0.12500 0.25000 1.00000
  Sc2 Sc 0.07756 0.62500 0.25000 1.00000
  Sc3 Sc 0.37500 0.32756 0.75000 1.00000
  Sc4 Sc 0.87500 0.92244 0.75000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
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