Navigation

HEAS Data Platform · Materials Science Database

Sc5Se5O2

Alexandria ALEX

Alex-ID: agm003373387 · Space group: C2/m (#12)

Basic Information

Formula
Sc5Se5O2
Alex-ID
agm003373387
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.19
ų
Cell a
3.6312
Å
Cell b
6.3479
Å
Cell c
10.3665
Å
α angle
103.38
°
β angle
90.00
°
γ angle
106.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Se5O2
Sc
5.00 · 41.7%
Se
5.00 · 41.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1846
eV/atom
Formation energy
-2.1601
eV/atom
Corrected total energy
-84.9480
eV
Raw total energy
-83.5434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7209
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Sc2SeO2 Sc3Se4

Computed at

2022-02-08 20:32:19.060516

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: agm003373387).

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 agm003373387
data_agm003373387
_cell_length_a     3.63119
_cell_length_b     6.34793
_cell_length_c     10.36655
_cell_angle_alpha  103.38118
_cell_angle_beta   90.00000
_cell_angle_gamma  106.61948
_cell_volume       222.19414
_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 0.09626 0.19252 0.36889 1.00000
  Sc2 Sc 0.65268 0.30536 0.79408 1.00000
  Sc3 Sc 0.34732 0.69464 0.20592 1.00000
  Sc4 Sc 0.90374 0.80748 0.63111 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.66297 0.32593 0.06091 1.00000
  Se3 Se 0.76126 0.52251 0.36573 1.00000
  Se4 Se 0.23874 0.47749 0.63427 1.00000
  Se5 Se 0.33703 0.67407 0.93909 1.00000
  O1 O 0.03750 0.07500 0.79757 1.00000
  O2 O 0.96250 0.92500 0.20243 1.00000
Get direct link