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NaLaPrSbO6

Alexandria ALEX

Alex-ID: agm011209342 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaLaPrSbO6
Alex-ID
agm011209342
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
283.67
ų
Cell a
5.7059
Å
Cell b
6.0210
Å
Cell c
8.2582
Å
α angle
90.10
°
β angle
90.98
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLaPrSbO6
Na
2.00 · 10.0%
La
2.00 · 10.0%
Pr
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-2.9801
eV/atom
Corrected total energy
-149.4054
eV
Raw total energy
-140.9780
eV

Electronic Structure

Indirect band gap
3.6355
eV
Direct band gap
3.8974
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_46_spg66

Decomposition

Na2La3Pr(SbO6)2 NaPr2SbO6

Computed at

2024-04-10 05:30:55.037060

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: agm011209342).

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 agm011209342
data_agm011209342
_cell_length_a     5.70587
_cell_length_b     6.02100
_cell_length_c     8.25823
_cell_angle_alpha  90.09874
_cell_angle_beta   90.98335
_cell_angle_gamma  90.01989
_cell_volume       283.66944
_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 0.00000 0.50000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  La1 La 0.01991 0.94042 0.24647 1.00000
  La2 La 0.98009 0.05958 0.75353 1.00000
  Pr1 Pr 0.47840 0.43891 0.25368 1.00000
  Pr2 Pr 0.52160 0.56109 0.74632 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  O1 O 0.87597 0.55582 0.27327 1.00000
  O2 O 0.78503 0.82162 0.94584 1.00000
  O3 O 0.82882 0.77634 0.57479 1.00000
  O4 O 0.66785 0.27908 0.92695 1.00000
  O5 O 0.71327 0.32370 0.55257 1.00000
  O6 O 0.62149 0.05709 0.22707 1.00000
  O7 O 0.37851 0.94291 0.77293 1.00000
  O8 O 0.28673 0.67630 0.44743 1.00000
  O9 O 0.33215 0.72092 0.07305 1.00000
  O10 O 0.17118 0.22366 0.42521 1.00000
  O11 O 0.21497 0.17838 0.05416 1.00000
  O12 O 0.12403 0.44418 0.72673 1.00000
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