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Sc6CO3

Alexandria ALEX

Alex-ID: agm006014267 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sc6CO3
Alex-ID
agm006014267
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.41
ų
Cell a
6.3830
Å
Cell b
6.3830
Å
Cell c
6.3830
Å
α angle
105.32
°
β angle
111.59
°
γ angle
111.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6CO3
Sc
6.00 · 60.0%
C
1.00 · 10.0%
O
3.00 · 30.0%

Energy & Stability

Energy above hull
1.0424
eV/atom
Formation energy
-1.1574
eV/atom
Corrected total energy
-73.6618
eV
Raw total energy
-71.5549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1432
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C6_1118_spg139

Decomposition

Sc3CO2 Sc Sc2O3

Computed at

2023-09-13 13:17:02

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: agm006014267).

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 agm006014267
data_agm006014267
_cell_length_a     6.38301
_cell_length_b     6.38301
_cell_length_c     6.38301
_cell_angle_alpha  105.31960
_cell_angle_beta   111.58607
_cell_angle_gamma  111.58607
_cell_volume       199.41480
_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 0.68845 1.00000 0.68845 1.00000
  Sc2 Sc 0.68845 0.68845 0.00000 1.00000
  Sc3 Sc 0.31155 0.31155 1.00000 1.00000
  Sc4 Sc 0.31155 0.00000 0.31155 1.00000
  Sc5 Sc 0.00000 0.27041 0.27041 1.00000
  Sc6 Sc 1.00000 0.72959 0.72959 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.75000 0.25000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
  O3 O 0.50000 0.25000 0.75000 1.00000
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