Navigation

HEAS Data Platform · Materials Science Database

ScTcOs2

Alexandria ALEX

Alex-ID: agm004285643 · Space group: Cm (#8)

Basic Information

Formula
ScTcOs2
Alex-ID
agm004285643
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
62.27
ų
Cell a
5.3725
Å
Cell b
5.3725
Å
Cell c
4.7588
Å
α angle
63.98
°
β angle
63.98
°
γ angle
30.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTcOs2
Os
2.00 · 50.0%
Sc
1.00 · 25.0%
Tc
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2309
eV/atom
Formation energy
-0.0671
eV/atom
Corrected total energy
-39.4256
eV
Raw total energy
-39.4256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
2.9015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6853_spg71

Decomposition

Tc2Os ScTcOs ScOs2

Computed at

2023-03-01 14:19:50.060204

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: agm004285643).

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 agm004285643
data_agm004285643
_cell_length_a     5.37249
_cell_length_b     5.37249
_cell_length_c     4.75878
_cell_angle_alpha  63.98487
_cell_angle_beta   63.98487
_cell_angle_gamma  30.59577
_cell_volume       62.26500
_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
  Os1 Os 0.00157 0.00157 0.91080 1.00000
  Os2 Os 0.72979 0.72979 0.84791 1.00000
  Sc1 Sc 0.49762 0.49762 0.44236 1.00000
  Tc1 Tc 0.27102 0.27102 0.29894 1.00000
Get direct link