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NaScBO3

Alexandria ALEX

Alex-ID: agm005023391 · Space group: Cmcm (#63)

Basic Information

Formula
NaScBO3
Alex-ID
agm005023391
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
146.40
ų
Cell a
2.9029
Å
Cell b
5.4854
Å
Cell c
9.5337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaScBO3
Na
2.00 · 16.7%
Sc
2.00 · 16.7%
B
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4636
eV/atom
Formation energy
-2.5245
eV/atom
Corrected total energy
-88.6989
eV
Raw total energy
-84.4851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0525
eV
DOS at Fermi level
2.2122
Total magnetisation
1.3668
μB

Additional Information

Prototype ID

ABCD3_422_spg63

Decomposition

Na3Sc(BO3)2 NaScO2 B6O Sc2O3

Computed at

2022-07-05 11:41:45.291206

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: agm005023391).

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 agm005023391
data_agm005023391
_cell_length_a     2.90286
_cell_length_b     5.48536
_cell_length_c     9.53369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.34320
_cell_volume       146.39638
_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 0.74426 0.48852 0.75000 1.00000
  Na2 Na 0.25574 0.51148 0.25000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  B1 B 0.46820 0.93639 0.75000 1.00000
  B2 B 0.53180 0.06361 0.25000 1.00000
  O1 O 0.60144 0.20287 0.37715 1.00000
  O2 O 0.39856 0.79713 0.62285 1.00000
  O3 O 0.39856 0.79713 0.87715 1.00000
  O4 O 0.60144 0.20287 0.12285 1.00000
  O5 O 0.05531 0.11062 0.75000 1.00000
  O6 O 0.94469 0.88938 0.25000 1.00000
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