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NaLa2PaO6

Alexandria ALEX

Alex-ID: agm004951817 · Space group: R3 (#146)

Basic Information

Formula
NaLa2PaO6
Alex-ID
agm004951817
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
169.22
ų
Cell a
6.1319
Å
Cell b
6.1318
Å
Cell c
6.2881
Å
α angle
60.82
°
β angle
60.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLa2PaO6
Na
1.00 · 10.0%
La
2.00 · 20.0%
Pa
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-3.6636
eV/atom
Corrected total energy
-87.0579
eV
Raw total energy
-82.8441
eV

Electronic Structure

Indirect band gap
3.4935
eV
Direct band gap
3.5262
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

La3PaO7 Na3PaO4

Computed at

2023-01-15 01:41:19.221540

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: agm004951817).

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 agm004951817
data_agm004951817
_cell_length_a     6.13189
_cell_length_b     6.13185
_cell_length_c     6.28808
_cell_angle_alpha  60.81818
_cell_angle_beta   60.81743
_cell_angle_gamma  59.99891
_cell_volume       169.21722
_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 0.80382 0.80381 0.58854 1.00000
  La1 La 0.53186 0.53186 0.40442 1.00000
  La2 La 0.02638 0.02638 0.92086 1.00000
  Pa1 Pa 0.31488 0.31488 0.05537 1.00000
  O1 O 0.59253 0.21617 0.24001 1.00000
  O2 O 0.21617 0.95129 0.24001 1.00000
  O3 O 0.95129 0.59253 0.24003 1.00000
  O4 O 0.40198 0.67944 0.77531 1.00000
  O5 O 0.67944 0.14326 0.77532 1.00000
  O6 O 0.14325 0.40199 0.77532 1.00000
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