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NaSc(SeO3)2

Alexandria ALEX

Alex-ID: agm058570368 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
NaSc(SeO3)2
Alex-ID
agm058570368
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
280.76
ų
Cell a
6.2441
Å
Cell b
5.3381
Å
Cell c
9.8860
Å
α angle
58.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSc(SeO3)2
Na
2.00 · 10.0%
Sc
2.00 · 10.0%
Se
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-2.1340
eV/atom
Corrected total energy
-131.4410
eV
Raw total energy
-123.0136
eV

Electronic Structure

Indirect band gap
3.8217
eV
Direct band gap
4.0531
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_337_spg14

Decomposition

NaSc(SeO3)2

Computed at

2024-11-08 13:06:22.766963

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: agm058570368).

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 agm058570368
data_agm058570368
_cell_length_a     6.24408
_cell_length_b     5.33813
_cell_length_c     9.88602
_cell_angle_alpha  58.43322
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.75930
_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
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.53204 0.77472 0.24370 1.00000
  Se2 Se 0.96796 0.77472 0.74370 1.00000
  Se3 Se 0.46796 0.22528 0.75630 1.00000
  Se4 Se 0.03204 0.22528 0.25630 1.00000
  O1 O 0.15684 0.91555 0.41330 1.00000
  O2 O 0.34316 0.91555 0.91330 1.00000
  O3 O 0.84316 0.08445 0.58670 1.00000
  O4 O 0.65684 0.08445 0.08670 1.00000
  O5 O 0.20369 0.29315 0.10185 1.00000
  O6 O 0.29631 0.29315 0.60185 1.00000
  O7 O 0.79631 0.70685 0.89815 1.00000
  O8 O 0.70369 0.70685 0.39815 1.00000
  O9 O 0.09647 0.50335 0.29044 1.00000
  O10 O 0.40353 0.50335 0.79044 1.00000
  O11 O 0.90353 0.49665 0.70956 1.00000
  O12 O 0.59647 0.49665 0.20956 1.00000
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