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LaNO6

Alexandria ALEX

Alex-ID: agm005281232 · Space group: P-1 (#2)

Basic Information

Formula
LaNO6
Alex-ID
agm005281232
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
223.41
ų
Cell a
4.4540
Å
Cell b
4.7842
Å
Cell c
10.8643
Å
α angle
92.64
°
β angle
104.58
°
γ angle
86.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNO6
La
2.00 · 12.5%
N
2.00 · 12.5%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.4556
eV/atom
Formation energy
-1.2562
eV/atom
Corrected total energy
-105.3573
eV
Raw total energy
-96.9298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0447
eV
DOS at Fermi level
8.6036
Total magnetisation
8.1173
μB

Additional Information

Prototype ID

ABC6_551_spg2

Decomposition

NO4 LaO3 LaNO4

Computed at

2023-05-07 11:53:31.490340

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: agm005281232).

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 agm005281232
data_agm005281232
_cell_length_a     4.45397
_cell_length_b     4.78421
_cell_length_c     10.86430
_cell_angle_alpha  92.64447
_cell_angle_beta   104.57896
_cell_angle_gamma  86.02658
_cell_volume       223.41274
_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 0.81283 0.70208 0.61868 1.00000
  La2 La 0.18717 0.29792 0.38132 1.00000
  N1 N 0.32829 0.19973 0.83070 1.00000
  N2 N 0.67171 0.80027 0.16930 1.00000
  O1 O 0.77455 0.82743 0.85792 1.00000
  O2 O 0.22545 0.17257 0.14208 1.00000
  O3 O 0.30345 0.97530 0.75955 1.00000
  O4 O 0.69655 0.02470 0.24045 1.00000
  O5 O 0.31330 0.49490 0.59754 1.00000
  O6 O 0.68670 0.50510 0.40246 1.00000
  O7 O 0.22809 0.83345 0.46709 1.00000
  O8 O 0.77191 0.16655 0.53291 1.00000
  O9 O 0.58085 0.23889 0.91015 1.00000
  O10 O 0.41915 0.76111 0.08985 1.00000
  O11 O 0.10145 0.37353 0.81856 1.00000
  O12 O 0.89855 0.62647 0.18144 1.00000
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