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LaTaCrO6

Alexandria ALEX

Alex-ID: agm005284276 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LaTaCrO6
Alex-ID
agm005284276
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.61
ų
Cell a
5.4783
Å
Cell b
5.5024
Å
Cell c
5.4922
Å
α angle
90.62
°
β angle
119.63
°
γ angle
119.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTaCrO6
La
1.00 · 11.1%
Ta
1.00 · 11.1%
Cr
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1401
eV/atom
Formation energy
-3.0263
eV/atom
Corrected total energy
-83.3895
eV
Raw total energy
-77.1628
eV

Electronic Structure

Indirect band gap
0.2935
eV
Direct band gap
0.3753
eV
DOS at Fermi level
0.6487
Total magnetisation
1.9718
μB

Additional Information

Prototype ID

ABCD6_20_spg1

Decomposition

LaTaO4 LaTa3O9 La2Cr3O12 Cr2O3

Computed at

2023-04-21 04:48:43.510059

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: agm005284276).

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 agm005284276
data_agm005284276
_cell_length_a     5.47830
_cell_length_b     5.50236
_cell_length_c     5.49221
_cell_angle_alpha  90.61925
_cell_angle_beta   119.63111
_cell_angle_gamma  119.70197
_cell_volume       117.60602
_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 0.49821 0.74560 0.75827 1.00000
  Ta1 Ta 0.00219 0.99272 0.50844 1.00000
  Cr1 Cr 0.99503 0.48806 0.00491 1.00000
  O1 O 0.49923 0.75182 0.31392 1.00000
  O2 O 0.92795 0.70380 0.20118 1.00000
  O3 O 0.07745 0.29150 0.78466 1.00000
  O4 O 0.95514 0.21391 0.21593 1.00000
  O5 O 0.04309 0.75359 0.77043 1.00000
  O6 O 0.50213 0.21758 0.70249 1.00000
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