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La2TiCrO6

Alexandria ALEX

Alex-ID: agm005222841 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La2TiCrO6
Alex-ID
agm005222841
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
253.23
ų
Cell a
5.6263
Å
Cell b
5.6342
Å
Cell c
9.7411
Å
α angle
88.91
°
β angle
106.59
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TiCrO6
La
4.00 · 20.0%
Ti
2.00 · 10.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-3.4077
eV/atom
Corrected total energy
-182.3985
eV
Raw total energy
-169.9450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
5.6850
Total magnetisation
5.9395
μB

Additional Information

Prototype ID

ABC2D6_7_spg1

Decomposition

LaCrO3 La2TiO5 La2Ti2O7 Cr

Computed at

2023-05-08 15:05:56.614273

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: agm005222841).

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 agm005222841
data_agm005222841
_cell_length_a     5.62634
_cell_length_b     5.63417
_cell_length_c     9.74114
_cell_angle_alpha  88.91338
_cell_angle_beta   106.59485
_cell_angle_gamma  120.06369
_cell_volume       253.23466
_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 0.74515 0.13063 0.87684 1.00000
  La2 La 0.72662 0.61837 0.37160 1.00000
  La3 La 0.25485 0.86937 0.12316 1.00000
  La4 La 0.27338 0.38163 0.62840 1.00000
  Ti1 Ti 0.99035 0.24304 0.24947 1.00000
  Ti2 Ti 0.00965 0.75696 0.75053 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  O1 O 0.28441 0.19596 0.40008 1.00000
  O2 O 0.30340 0.70509 0.90537 1.00000
  O3 O 0.12141 0.58584 0.36236 1.00000
  O4 O 0.16990 0.13323 0.87373 1.00000
  O5 O 0.67846 0.03036 0.33816 1.00000
  O6 O 0.71160 0.56921 0.85406 1.00000
  O7 O 0.87859 0.41416 0.63764 1.00000
  O8 O 0.83010 0.86677 0.12627 1.00000
  O9 O 0.32154 0.96964 0.66184 1.00000
  O10 O 0.28840 0.43079 0.14594 1.00000
  O11 O 0.71559 0.80404 0.59992 1.00000
  O12 O 0.69660 0.29491 0.09463 1.00000
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