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LaCrTeO6

Alexandria ALEX

Alex-ID: agm005267743 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LaCrTeO6
Alex-ID
agm005267743
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
163.32
ų
Cell a
6.4090
Å
Cell b
4.7425
Å
Cell c
6.7494
Å
α angle
117.46
°
β angle
91.08
°
γ angle
112.51
°

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
0.6051
eV/atom
Formation energy
-1.9457
eV/atom
Corrected total energy
-64.9526
eV
Raw total energy
-58.7259
eV

Electronic Structure

Indirect band gap
0.1900
eV
Direct band gap
0.6481
eV
DOS at Fermi level
0.0928
Total magnetisation
0.9830
μB

Additional Information

Prototype ID

ABCD6_622_spg1

Decomposition

LaCrTeO6

Computed at

2023-04-21 06:52:40.239019

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: agm005267743).

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 agm005267743
data_agm005267743
_cell_length_a     6.40902
_cell_length_b     4.74247
_cell_length_c     6.74936
_cell_angle_alpha  117.46053
_cell_angle_beta   91.07696
_cell_angle_gamma  112.50983
_cell_volume       163.31747
_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 0.20211 0.38124 0.55093 1.00000
  Cr1 Cr 0.70499 0.69744 0.42275 1.00000
  Te1 Te 0.88331 0.24003 0.01393 1.00000
  O1 O 0.63854 0.86039 0.71906 1.00000
  O2 O 0.01083 0.78672 0.55907 1.00000
  O3 O 0.81078 0.01970 0.34002 1.00000
  O4 O 0.16298 0.74728 0.39477 1.00000
  O5 O 0.06342 0.50754 0.89113 1.00000
  O6 O 0.44605 0.34084 0.26693 1.00000
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