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LaTiZnFeO6

Alexandria ALEX

Alex-ID: agm005270835 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
LaTiZnFeO6
Alex-ID
agm005270835
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
248.56
ų
Cell a
6.2005
Å
Cell b
5.3874
Å
Cell c
9.1816
Å
α angle
54.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTiZnFeO6
La
2.00 · 10.0%
Ti
2.00 · 10.0%
Zn
2.00 · 10.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-2.8317
eV/atom
Corrected total energy
-161.2585
eV
Raw total energy
-147.3650
eV

Electronic Structure

Indirect band gap
2.4501
eV
Direct band gap
2.4737
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9690
μB

Additional Information

Prototype ID

ABCDE6_32_spg7

Decomposition

La2Ti2O7 Fe2O3 ZnO

Computed at

2023-05-08 14:03:12.524757

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: agm005270835).

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 agm005270835
data_agm005270835
_cell_length_a     6.20053
_cell_length_b     5.38744
_cell_length_c     9.18163
_cell_angle_alpha  54.13440
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.55773
_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 0.65145 0.77797 0.24961 1.00000
  La2 La 0.34855 0.77797 0.74961 1.00000
  Ti1 Ti 0.18602 0.52860 0.49426 1.00000
  Ti2 Ti 0.81398 0.52860 0.99426 1.00000
  Zn1 Zn 0.35102 0.27584 0.24950 1.00000
  Zn2 Zn 0.64898 0.27584 0.74950 1.00000
  Fe1 Fe 0.18828 0.01935 0.00908 1.00000
  Fe2 Fe 0.81172 0.01935 0.50908 1.00000
  O1 O 0.72576 0.62456 0.75181 1.00000
  O2 O 0.60216 0.83738 0.94801 1.00000
  O3 O 0.59661 0.24391 0.54904 1.00000
  O4 O 0.40339 0.24391 0.04904 1.00000
  O5 O 0.39784 0.83738 0.44801 1.00000
  O6 O 0.27424 0.62456 0.25181 1.00000
  O7 O 0.26496 0.31552 0.74616 1.00000
  O8 O 0.07790 0.14817 0.54512 1.00000
  O9 O 0.06208 0.72871 0.95740 1.00000
  O10 O 0.93792 0.72871 0.45740 1.00000
  O11 O 0.92210 0.14817 0.04512 1.00000
  O12 O 0.73504 0.31552 0.24616 1.00000
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