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LaZnCrFeO6

Alexandria ALEX

Alex-ID: agm005260170 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
LaZnCrFeO6
Alex-ID
agm005260170
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
224.50
ų
Cell a
5.5428
Å
Cell b
5.2666
Å
Cell c
9.2284
Å
α angle
56.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZnCrFeO6
La
2.00 · 10.0%
Zn
2.00 · 10.0%
Cr
2.00 · 10.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2215
eV/atom
Formation energy
-2.2471
eV/atom
Corrected total energy
-153.0248
eV
Raw total energy
-135.1053
eV

Electronic Structure

Indirect band gap
0.5225
eV
Direct band gap
0.5637
eV
DOS at Fermi level
-0.4602
Total magnetisation
10.0181
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Zn2Cr3FeO8 LaFeO3 La2CrO6 Fe2O3 ZnO

Computed at

2023-05-08 12:37:51.121201

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: agm005260170).

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 agm005260170
data_agm005260170
_cell_length_a     5.54284
_cell_length_b     5.26656
_cell_length_c     9.22837
_cell_angle_alpha  56.44721
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.50486
_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 0.71902 0.76832 0.24754 1.00000
  La2 La 0.28098 0.76832 0.74754 1.00000
  Zn1 Zn 0.23639 0.21822 0.24878 1.00000
  Zn2 Zn 0.76361 0.21822 0.74878 1.00000
  Cr1 Cr 0.23445 0.50607 0.49603 1.00000
  Cr2 Cr 0.76555 0.50607 0.99603 1.00000
  Fe1 Fe 0.25338 0.00618 0.99949 1.00000
  Fe2 Fe 0.74662 0.00618 0.49949 1.00000
  O1 O 0.73769 0.58814 0.76485 1.00000
  O2 O 0.54227 0.85378 0.93927 1.00000
  O3 O 0.53373 0.23527 0.55723 1.00000
  O4 O 0.46627 0.23527 0.05723 1.00000
  O5 O 0.45773 0.85378 0.43927 1.00000
  O6 O 0.26231 0.58814 0.26485 1.00000
  O7 O 0.24188 0.34154 0.73619 1.00000
  O8 O 0.99124 0.18085 0.56839 1.00000
  O9 O 0.00154 0.80163 0.94224 1.00000
  O10 O 0.99846 0.80163 0.44224 1.00000
  O11 O 0.00876 0.18085 0.06839 1.00000
  O12 O 0.75812 0.34154 0.23619 1.00000
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