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Sc6SeO12

Alexandria ALEX

Alex-ID: agm006089754 · Space group: R-3 (#148)

Basic Information

Formula
Sc6SeO12
Alex-ID
agm006089754
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
213.96
ų
Cell a
6.0559
Å
Cell b
6.0559
Å
Cell c
6.0559
Å
α angle
98.50
°
β angle
98.50
°
γ angle
98.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6SeO12
Sc
6.00 · 31.6%
Se
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-3.3700
eV/atom
Corrected total energy
-165.0083
eV
Raw total energy
-156.5808
eV

Electronic Structure

Indirect band gap
2.4315
eV
Direct band gap
2.4459
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Sc2(SeO4)3 Sc2O3

Computed at

2023-08-26 04:33:16.092618

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: agm006089754).

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 agm006089754
data_agm006089754
_cell_length_a     6.05594
_cell_length_b     6.05594
_cell_length_c     6.05594
_cell_angle_alpha  98.49672
_cell_angle_beta   98.49672
_cell_angle_gamma  98.49671
_cell_volume       213.95923
_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 0.68094 0.85484 0.38673 1.00000
  Sc2 Sc 0.61327 0.31906 0.14516 1.00000
  Sc3 Sc 0.14516 0.61327 0.31906 1.00000
  Sc4 Sc 0.31906 0.14516 0.61327 1.00000
  Sc5 Sc 0.38673 0.68094 0.85484 1.00000
  Sc6 Sc 0.85484 0.38673 0.68094 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82300 0.57255 0.40665 1.00000
  O2 O 0.40665 0.82300 0.57255 1.00000
  O3 O 0.57255 0.40665 0.82300 1.00000
  O4 O 0.17700 0.42745 0.59335 1.00000
  O5 O 0.59335 0.17700 0.42745 1.00000
  O6 O 0.42745 0.59335 0.17700 1.00000
  O7 O 0.07340 0.96679 0.29818 1.00000
  O8 O 0.03321 0.70182 0.92660 1.00000
  O9 O 0.70182 0.92660 0.03321 1.00000
  O10 O 0.92660 0.03321 0.70182 1.00000
  O11 O 0.96679 0.29818 0.07340 1.00000
  O12 O 0.29818 0.07340 0.96679 1.00000
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