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Sc3Os4

Alexandria ALEX

Alex-ID: agm005485562 · Space group: P6/mmm (#191)

Basic Information

Formula
Sc3Os4
Alex-ID
agm005485562
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
117.81
ų
Cell a
5.3086
Å
Cell b
5.3086
Å
Cell c
4.8273
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Os4
Sc
3.00 · 42.9%
Os
4.00 · 57.1%

Energy & Stability

Energy above hull
0.8813
eV/atom
Formation energy
0.4957
eV/atom
Corrected total energy
-60.4434
eV
Raw total energy
-60.4434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

Sc5Os3 ScOs2

Computed at

2023-03-18 01:40:31.396296

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: agm005485562).

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 agm005485562
data_agm005485562
_cell_length_a     5.30856
_cell_length_b     5.30856
_cell_length_c     4.82727
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       117.81107
_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 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.25141 1.00000
  Os2 Os 0.00000 0.00000 0.74859 1.00000
  Os3 Os 0.66667 0.33333 0.50000 1.00000
  Os4 Os 0.33333 0.66667 0.50000 1.00000
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