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TlCrO3

Alexandria ALEX

Alex-ID: agm005246728 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
TlCrO3
Alex-ID
agm005246728
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
233.51
ų
Cell a
5.3972
Å
Cell b
5.5292
Å
Cell c
7.8248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCrO3
Tl
4.00 · 20.0%
Cr
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-1.6860
eV/atom
Corrected total energy
-141.1781
eV
Raw total energy
-124.6986
eV

Electronic Structure

Indirect band gap
0.3852
eV
Direct band gap
0.5682
eV
DOS at Fermi level
-0.0901
Total magnetisation
12.0004
μB

Additional Information

Prototype ID

ABC3_7_spg63

Decomposition

Tl2O3 Cr2O3

Computed at

2023-05-08 08:39:39.795242

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: agm005246728).

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 agm005246728
data_agm005246728
_cell_length_a     5.39717
_cell_length_b     5.52916
_cell_length_c     7.82483
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.50741
_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
  Tl1 Tl 0.51692 0.54919 0.25000 1.00000
  Tl2 Tl 0.98308 0.04919 0.25000 1.00000
  Tl3 Tl 0.48308 0.45081 0.75000 1.00000
  Tl4 Tl 0.01692 0.95081 0.75000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  Cr4 Cr 0.50000 0.00000 0.00000 1.00000
  O1 O 0.38986 0.95005 0.25000 1.00000
  O2 O 0.11014 0.45005 0.25000 1.00000
  O3 O 0.61014 0.04995 0.75000 1.00000
  O4 O 0.88986 0.54995 0.75000 1.00000
  O5 O 0.80045 0.79788 0.06002 1.00000
  O6 O 0.69955 0.29788 0.43998 1.00000
  O7 O 0.19955 0.20212 0.56002 1.00000
  O8 O 0.30045 0.70212 0.93998 1.00000
  O9 O 0.19955 0.20212 0.93998 1.00000
  O10 O 0.30045 0.70212 0.56002 1.00000
  O11 O 0.80045 0.79788 0.43998 1.00000
  O12 O 0.69955 0.29788 0.06002 1.00000
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