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La4Hf3NbO14

Alexandria ALEX

Alex-ID: agm020847484 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La4Hf3NbO14
Alex-ID
agm020847484
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
313.83
ų
Cell a
7.6067
Å
Cell b
7.6067
Å
Cell c
7.6067
Å
α angle
60.37
°
β angle
60.37
°
γ angle
60.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Hf3NbO14
La
4.00 · 18.2%
Hf
3.00 · 13.6%
Nb
1.00 · 4.5%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-3.8776
eV/atom
Corrected total energy
-214.3627
eV
Raw total energy
-204.5307
eV

Electronic Structure

Indirect band gap
0.5105
eV
Direct band gap
0.6060
eV
DOS at Fermi level
-0.1338
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB3C4D14_27_spg166

Decomposition

La2Hf2O7 LaNbO4 La3NbO7 Nb

Computed at

2024-11-02 07:59:52.265710

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: agm020847484).

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 agm020847484
data_agm020847484
_cell_length_a     7.60673
_cell_length_b     7.60673
_cell_length_c     7.60673
_cell_angle_alpha  60.37008
_cell_angle_beta   60.37008
_cell_angle_gamma  60.37008
_cell_volume       313.83363
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.00000 1.00000
  Hf3 Hf 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.62489 0.62489 0.62489 1.00000
  O2 O 0.37511 0.37511 0.37511 1.00000
  O3 O 0.67070 0.67070 0.07975 1.00000
  O4 O 0.08338 0.08338 0.66823 1.00000
  O5 O 0.07975 0.67070 0.67070 1.00000
  O6 O 0.66823 0.08338 0.08338 1.00000
  O7 O 0.08338 0.66823 0.08338 1.00000
  O8 O 0.67070 0.07975 0.67070 1.00000
  O9 O 0.32930 0.32930 0.92025 1.00000
  O10 O 0.91662 0.91662 0.33177 1.00000
  O11 O 0.92025 0.32930 0.32930 1.00000
  O12 O 0.33177 0.91662 0.91662 1.00000
  O13 O 0.91662 0.33177 0.91662 1.00000
  O14 O 0.32930 0.92025 0.32930 1.00000
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