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La2HfNiO6

Alexandria ALEX

Alex-ID: agm014587641 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2HfNiO6
Alex-ID
agm014587641
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.61
ų
Cell a
5.7120
Å
Cell b
5.7120
Å
Cell c
5.7230
Å
α angle
60.46
°
β angle
119.54
°
γ angle
120.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2HfNiO6
La
2.00 · 20.0%
Hf
1.00 · 10.0%
Ni
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-3.3400
eV/atom
Corrected total energy
-88.7419
eV
Raw total energy
-82.3641
eV

Electronic Structure

Indirect band gap
3.6501
eV
Direct band gap
3.8274
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_238_spg12

Decomposition

La2Hf2O7 La2O3 NiO

Computed at

2024-10-28 14:42:49

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: agm014587641).

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 agm014587641
data_agm014587641
_cell_length_a     5.71198
_cell_length_b     5.71198
_cell_length_c     5.72304
_cell_angle_alpha  60.45559
_cell_angle_beta   119.54441
_cell_angle_gamma  120.31539
_cell_volume       132.61179
_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 0.75252 0.24748 0.76981 1.00000
  La2 La 0.24748 0.75252 0.23019 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  O1 O 0.69098 0.81026 0.19134 1.00000
  O2 O 0.81026 0.69098 0.80866 1.00000
  O3 O 0.75466 0.24534 0.36103 1.00000
  O4 O 0.30902 0.18974 0.80866 1.00000
  O5 O 0.24534 0.75466 0.63897 1.00000
  O6 O 0.18974 0.30902 0.19134 1.00000
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