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ScTaOs

Alexandria ALEX

Alex-ID: agm005677756 · Space group: P-62m (#189)

Basic Information

Formula
ScTaOs
Alex-ID
agm005677756
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
341.78
ų
Cell a
6.7188
Å
Cell b
8.0137
Å
Cell c
8.0137
Å
α angle
66.19
°
β angle
65.22
°
γ angle
65.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTaOs
Sc
6.00 · 33.3%
Ta
6.00 · 33.3%
Os
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
-0.2498
eV/atom
Corrected total energy
-180.9796
eV
Raw total energy
-180.9796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
21.4855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

ScTaOs2 Ta3Os Sc11Os4

Computed at

2023-06-18 11:05:31.938197

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: agm005677756).

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 agm005677756
data_agm005677756
_cell_length_a     6.71882
_cell_length_b     8.01370
_cell_length_c     8.01370
_cell_angle_alpha  66.18815
_cell_angle_beta   65.21539
_cell_angle_gamma  65.21539
_cell_volume       341.77554
_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 0.17910 0.03711 0.53711 1.00000
  Sc2 Sc 0.75332 0.96289 0.46289 1.00000
  Sc3 Sc 0.32756 0.75014 0.25014 1.00000
  Sc4 Sc 0.32783 0.24986 0.74986 1.00000
  Sc5 Sc 0.75344 0.46266 0.96266 1.00000
  Sc6 Sc 0.17875 0.53734 0.03734 1.00000
  Ta1 Ta 0.00382 1.00000 0.00000 1.00000
  Ta2 Ta 0.00382 0.50000 0.50000 1.00000
  Ta3 Ta 0.75317 0.37508 0.37471 1.00000
  Ta4 Ta 0.50295 0.62492 0.62529 1.00000
  Ta5 Ta 0.50295 0.12529 0.12492 1.00000
  Ta6 Ta 0.75317 0.87471 0.87508 1.00000
  Os1 Os 0.75339 0.24975 0.74975 1.00000
  Os2 Os 0.75288 0.75025 0.25025 1.00000
  Os3 Os 0.08680 0.16669 0.16643 1.00000
  Os4 Os 0.41992 0.83331 0.83357 1.00000
  Os5 Os 0.41992 0.33357 0.33331 1.00000
  Os6 Os 0.08680 0.66643 0.66669 1.00000
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