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La3PaO6

Alexandria ALEX

Alex-ID: agm003571124 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La3PaO6
Alex-ID
agm003571124
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
362.73
ų
Cell a
7.1319
Å
Cell b
7.1319
Å
Cell c
7.1319
Å
α angle
89.63
°
β angle
89.63
°
γ angle
89.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PaO6
La
6.00 · 30.0%
Pa
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-3.7518
eV/atom
Corrected total energy
-183.0966
eV
Raw total energy
-174.6691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
5.1658
Total magnetisation
1.4668
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

La2Pa2O7 La2O3 Pa

Computed at

2022-03-31 19:09:46.347840

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: agm003571124).

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 agm003571124
data_agm003571124
_cell_length_a     7.13185
_cell_length_b     7.13185
_cell_length_c     7.13185
_cell_angle_alpha  89.62843
_cell_angle_beta   89.62843
_cell_angle_gamma  89.62843
_cell_volume       362.72729
_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
  La1 La 0.46936 0.93994 0.75614 1.00000
  La2 La 0.93994 0.75614 0.46936 1.00000
  La3 La 0.24386 0.53064 0.06006 1.00000
  La4 La 0.75614 0.46936 0.93994 1.00000
  La5 La 0.06006 0.24386 0.53064 1.00000
  La6 La 0.53064 0.06006 0.24386 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  O1 O 0.30710 0.89558 0.05116 1.00000
  O2 O 0.10442 0.94884 0.69290 1.00000
  O3 O 0.58091 0.80050 0.45669 1.00000
  O4 O 0.94884 0.69290 0.10442 1.00000
  O5 O 0.45669 0.58091 0.80050 1.00000
  O6 O 0.19950 0.54331 0.41909 1.00000
  O7 O 0.80050 0.45669 0.58091 1.00000
  O8 O 0.54331 0.41909 0.19950 1.00000
  O9 O 0.05116 0.30710 0.89558 1.00000
  O10 O 0.41909 0.19950 0.54331 1.00000
  O11 O 0.89558 0.05116 0.30710 1.00000
  O12 O 0.69290 0.10442 0.94884 1.00000
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