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Na2LaScO4

Alexandria ALEX

Alex-ID: agm004812092 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Na2LaScO4
Alex-ID
agm004812092
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
113.98
ų
Cell a
3.4295
Å
Cell b
5.9824
Å
Cell c
5.9134
Å
α angle
110.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LaScO4
Na
2.00 · 25.0%
La
1.00 · 12.5%
Sc
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-3.0251
eV/atom
Corrected total energy
-57.9310
eV
Raw total energy
-55.1218
eV

Electronic Structure

Indirect band gap
3.5190
eV
Direct band gap
3.6926
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

NaLaO2 NaScO2

Computed at

2022-07-18 22:56:56.420029

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: agm004812092).

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 agm004812092
data_agm004812092
_cell_length_a     3.42951
_cell_length_b     5.98236
_cell_length_c     5.91342
_cell_angle_alpha  110.04268
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.97556
_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 0.50000 0.50000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.21755 0.20793 1.00000
  O2 O 0.50000 0.78245 0.79207 1.00000
  O3 O 0.00000 0.23023 0.78993 1.00000
  O4 O 0.00000 0.76977 0.21007 1.00000
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