Navigation

HEAS Data Platform · Materials Science Database

LaZnCrMoO6

Alexandria ALEX

Alex-ID: agm005230044 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
LaZnCrMoO6
Alex-ID
agm005230044
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
239.88
ų
Cell a
5.5252
Å
Cell b
5.4378
Å
Cell c
9.6468
Å
α angle
55.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZnCrMoO6
La
2.00 · 10.0%
Zn
2.00 · 10.0%
Cr
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
-2.4836
eV/atom
Corrected total energy
-162.4898
eV
Raw total energy
-142.9744
eV

Electronic Structure

Indirect band gap
1.4436
eV
Direct band gap
1.5310
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCDE6_47_spg2

Decomposition

La2Mo2O7 ZnCr2O4 ZnO

Computed at

2023-05-08 11:47:32.470773

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: agm005230044).

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 agm005230044
data_agm005230044
_cell_length_a     5.52518
_cell_length_b     5.43777
_cell_length_c     9.64680
_cell_angle_alpha  55.85672
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.87791
_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 0.71223 0.24540 0.75113 1.00000
  La2 La 0.28777 0.24540 0.25113 1.00000
  Zn1 Zn 0.22345 0.74298 0.75759 1.00000
  Zn2 Zn 0.77655 0.74298 0.25759 1.00000
  Cr1 Cr 0.75014 0.99947 0.50063 1.00000
  Cr2 Cr 0.24986 0.99947 0.00063 1.00000
  Mo1 Mo 0.76280 0.50132 0.99981 1.00000
  Mo2 Mo 0.23720 0.50132 0.49981 1.00000
  O1 O 0.17639 0.67280 0.24281 1.00000
  O2 O 0.96854 0.85338 0.93896 1.00000
  O3 O 0.94116 0.25644 0.54464 1.00000
  O4 O 0.44536 0.74010 0.94323 1.00000
  O5 O 0.43291 0.11600 0.56669 1.00000
  O6 O 0.71367 0.37212 0.25451 1.00000
  O7 O 0.82361 0.67280 0.74281 1.00000
  O8 O 0.03146 0.85338 0.43896 1.00000
  O9 O 0.05884 0.25644 0.04464 1.00000
  O10 O 0.55464 0.74010 0.44323 1.00000
  O11 O 0.56709 0.11600 0.06669 1.00000
  O12 O 0.28633 0.37212 0.75451 1.00000
Get direct link