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La3Hf4ZrO14

Alexandria ALEX

Alex-ID: agm021013225 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La3Hf4ZrO14
Alex-ID
agm021013225
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
306.48
ų
Cell a
7.5643
Å
Cell b
7.5643
Å
Cell c
7.5643
Å
α angle
60.06
°
β angle
60.06
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Hf4ZrO14
La
3.00 · 13.6%
Hf
4.00 · 18.2%
Zr
1.00 · 4.5%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-3.8938
eV/atom
Corrected total energy
-218.2237
eV
Raw total energy
-208.3916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2069
Total magnetisation
1.0035
μB

Additional Information

Prototype ID

AB3C4D14_3_spg166

Decomposition

La2Hf2O7 Zr5O2 HfO2 ZrO2

Computed at

2024-12-07 16:34:34.339542

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: agm021013225).

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 agm021013225
data_agm021013225
_cell_length_a     7.56432
_cell_length_b     7.56432
_cell_length_c     7.56432
_cell_angle_alpha  60.06140
_cell_angle_beta   60.06140
_cell_angle_gamma  60.06140
_cell_volume       306.47810
_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 0.00000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Hf4 Hf 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  O1 O 0.38252 0.38252 0.38252 1.00000
  O2 O 0.61748 0.61748 0.61748 1.00000
  O3 O 0.33275 0.91197 0.33275 1.00000
  O4 O 0.91801 0.33216 0.91801 1.00000
  O5 O 0.33275 0.33275 0.91197 1.00000
  O6 O 0.91801 0.91801 0.33216 1.00000
  O7 O 0.33216 0.91801 0.91801 1.00000
  O8 O 0.91197 0.33275 0.33275 1.00000
  O9 O 0.66725 0.08803 0.66725 1.00000
  O10 O 0.08199 0.66784 0.08199 1.00000
  O11 O 0.66725 0.66725 0.08803 1.00000
  O12 O 0.08199 0.08199 0.66784 1.00000
  O13 O 0.66784 0.08199 0.08199 1.00000
  O14 O 0.08803 0.66725 0.66725 1.00000
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