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Ba2TiCrO6

Alexandria ALEX

Alex-ID: agm011421891 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ba2TiCrO6
Alex-ID
agm011421891
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
265.69
ų
Cell a
5.7294
Å
Cell b
5.7630
Å
Cell c
8.0468
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TiCrO6
Ba
4.00 · 20.0%
Ti
2.00 · 10.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-2.9926
eV/atom
Corrected total energy
-162.0776
eV
Raw total energy
-149.6241
eV

Electronic Structure

Indirect band gap
0.5063
eV
Direct band gap
0.5825
eV
DOS at Fermi level
-0.3062
Total magnetisation
4.0023
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Ba2TiO4 BaCr2O4 BaCrO4 BaTiO3

Computed at

2024-04-23 14:59:18.450299

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: agm011421891).

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 agm011421891
data_agm011421891
_cell_length_a     5.72937
_cell_length_b     5.76298
_cell_length_c     8.04679
_cell_angle_alpha  89.98904
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.69064
_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
  Ba1 Ba 0.50000 0.76248 0.19017 1.00000
  Ba2 Ba 0.00000 0.26478 0.70049 1.00000
  Ba3 Ba 0.50000 0.76151 0.70157 1.00000
  Ba4 Ba 0.00000 0.26352 0.19078 1.00000
  Ti1 Ti 0.50000 0.22858 0.45018 1.00000
  Ti2 Ti 0.00000 0.76945 0.92677 1.00000
  Cr1 Cr 0.00000 0.74523 0.43929 1.00000
  Cr2 Cr 0.50000 0.26928 0.94999 1.00000
  O1 O 0.74648 0.01968 0.45083 1.00000
  O2 O 0.24440 0.01197 0.95092 1.00000
  O3 O 0.23246 0.53596 0.45290 1.00000
  O4 O 0.75763 0.52575 0.95060 1.00000
  O5 O 0.76754 0.53596 0.45290 1.00000
  O6 O 0.24237 0.52575 0.95060 1.00000
  O7 O 0.25352 0.01968 0.45083 1.00000
  O8 O 0.75560 0.01197 0.95092 1.00000
  O9 O 0.50000 0.27425 0.69161 1.00000
  O10 O 0.00000 0.78027 0.22419 1.00000
  O11 O 0.50000 0.27577 0.20891 1.00000
  O12 O 0.00000 0.77485 0.69310 1.00000
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