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LaCrTeO6

Alexandria ALEX

Alex-ID: agm005290503 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LaCrTeO6
Alex-ID
agm005290503
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.38
ų
Cell a
5.4918
Å
Cell b
4.3345
Å
Cell c
6.0163
Å
α angle
101.49
°
β angle
100.72
°
γ angle
106.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCrTeO6
La
1.00 · 11.1%
Cr
1.00 · 11.1%
Te
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3872
eV/atom
Formation energy
-2.1635
eV/atom
Corrected total energy
-66.9137
eV
Raw total energy
-60.6869
eV

Electronic Structure

Indirect band gap
1.2393
eV
Direct band gap
1.5341
eV
DOS at Fermi level
-0.0011
Total magnetisation
2.9790
μB

Additional Information

Prototype ID

ABCD6_623_spg1

Decomposition

LaCrTeO6

Computed at

2023-04-21 10:10:30.562587

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: agm005290503).

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 agm005290503
data_agm005290503
_cell_length_a     5.49182
_cell_length_b     4.33450
_cell_length_c     6.01632
_cell_angle_alpha  101.49235
_cell_angle_beta   100.71947
_cell_angle_gamma  106.04324
_cell_volume       130.38388
_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 0.80917 0.13343 0.66688 1.00000
  Cr1 Cr 0.09216 0.89582 0.15667 1.00000
  Te1 Te 0.48607 0.51928 0.01270 1.00000
  O1 O 0.37198 0.88921 0.98288 1.00000
  O2 O 0.78691 0.81386 0.30223 1.00000
  O3 O 0.80741 0.69942 0.85003 1.00000
  O4 O 0.25527 0.32557 0.61780 1.00000
  O5 O 0.11688 0.36414 0.09867 1.00000
  O6 O 0.35573 0.09903 0.47073 1.00000
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