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LaCeNb2O8

Alexandria ALEX

Alex-ID: agm063067720 · Space group: I-4 (#82)

Basic Information

Formula
LaCeNb2O8
Alex-ID
agm063067720
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
171.26
ų
Cell a
6.9726
Å
Cell b
6.9726
Å
Cell c
6.9726
Å
α angle
134.23
°
β angle
134.23
°
γ angle
66.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCeNb2O8
La
1.00 · 8.3%
Ce
1.00 · 8.3%
Nb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-3.5149
eV/atom
Corrected total energy
-112.8448
eV
Raw total energy
-107.2265
eV

Electronic Structure

Indirect band gap
0.0056
eV
Direct band gap
0.0628
eV
DOS at Fermi level
7.6947
Total magnetisation
1.0169
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

LaNbO4 CeNbO4

Computed at

2024-10-28 15:22:03

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: agm063067720).

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 agm063067720
data_agm063067720
_cell_length_a     6.97259
_cell_length_b     6.97259
_cell_length_c     6.97259
_cell_angle_alpha  134.23071
_cell_angle_beta   134.23071
_cell_angle_gamma  66.72788
_cell_volume       171.25905
_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 0.75000 0.25000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.25000 0.75000 0.50000 1.00000
  O1 O 0.75230 0.33826 0.91944 1.00000
  O2 O 0.41882 0.83285 0.08056 1.00000
  O3 O 0.58429 0.99923 0.90902 1.00000
  O4 O 0.09020 0.67527 0.09098 1.00000
  O5 O 0.00077 0.90980 0.58506 1.00000
  O6 O 0.32473 0.41571 0.41494 1.00000
  O7 O 0.16715 0.24770 0.58597 1.00000
  O8 O 0.66174 0.58118 0.41403 1.00000
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