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Sc2TaOs3

Alexandria ALEX

Alex-ID: agm034787554 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sc2TaOs3
Alex-ID
agm034787554
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
393.86
ų
Cell a
13.9612
Å
Cell b
13.9612
Å
Cell c
4.5349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TaOs3
Sc
8.00 · 33.3%
Ta
4.00 · 16.7%
Os
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4995
eV/atom
Corrected total energy
-244.8086
eV
Raw total energy
-244.8086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
11.9395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

Sc2TaOs3

Computed at

2025-01-16 03:20:14

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: agm034787554).

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 agm034787554
data_agm034787554
_cell_length_a     13.96123
_cell_length_b     13.96123
_cell_length_c     4.53488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.53958
_cell_volume       393.85694
_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 0.37469 0.62531 0.25000 1.00000
  Sc2 Sc 0.79289 0.20711 0.75000 1.00000
  Sc3 Sc 0.20711 0.79289 0.25000 1.00000
  Sc4 Sc 0.62531 0.37469 0.75000 1.00000
  Sc5 Sc 0.12491 0.87509 0.75000 1.00000
  Sc6 Sc 0.04195 0.95805 0.25000 1.00000
  Sc7 Sc 0.95805 0.04195 0.75000 1.00000
  Sc8 Sc 0.87509 0.12491 0.25000 1.00000
  Ta1 Ta 0.29167 0.70833 0.75000 1.00000
  Ta2 Ta 0.70833 0.29167 0.25000 1.00000
  Ta3 Ta 0.54252 0.45748 0.25000 1.00000
  Ta4 Ta 0.45748 0.54252 0.75000 1.00000
  Os1 Os 0.04406 0.46421 0.25000 1.00000
  Os2 Os 0.53579 0.95594 0.25000 1.00000
  Os3 Os 0.95594 0.53579 0.75000 1.00000
  Os4 Os 0.46421 0.04406 0.75000 1.00000
  Os5 Os 0.86704 0.61704 0.25000 1.00000
  Os6 Os 0.38296 0.13296 0.25000 1.00000
  Os7 Os 0.30021 0.21964 0.75000 1.00000
  Os8 Os 0.78036 0.69979 0.75000 1.00000
  Os9 Os 0.69979 0.78036 0.25000 1.00000
  Os10 Os 0.21964 0.30021 0.25000 1.00000
  Os11 Os 0.13296 0.38296 0.75000 1.00000
  Os12 Os 0.61704 0.86704 0.75000 1.00000
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