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TbCr2O2

Alexandria ALEX

Alex-ID: agm005286424 · Space group: I4_1/amd (#141)

Basic Information

Formula
TbCr2O2
Alex-ID
agm005286424
Elements
3
Sites
20
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
382.89
ų
Cell a
7.9324
Å
Cell b
7.9324
Å
Cell c
7.9324
Å
α angle
111.46
°
β angle
111.46
°
γ angle
105.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCr2O2
Tb
4.00 · 20.0%
Cr
8.00 · 40.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
1.3043
eV/atom
Formation energy
-1.0935
eV/atom
Corrected total energy
-157.0521
eV
Raw total energy
-135.3298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1837
Total magnetisation
36.1094
μB

Additional Information

Prototype ID

AB2C2_1035_spg141

Decomposition

TbCrO3 Tb2O3 Cr

Computed at

2023-05-08 08:23:42.359473

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: agm005286424).

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 agm005286424
data_agm005286424
_cell_length_a     7.93236
_cell_length_b     7.93236
_cell_length_c     7.93236
_cell_angle_alpha  111.46097
_cell_angle_beta   111.46097
_cell_angle_gamma  105.56107
_cell_volume       382.89443
_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
  Tb1 Tb 0.87500 0.12500 0.25000 1.00000
  Tb2 Tb 0.87500 0.62500 0.75000 1.00000
  Tb3 Tb 0.87500 0.12500 0.75000 1.00000
  Tb4 Tb 0.37500 0.12500 0.25000 1.00000
  Cr1 Cr 0.23529 0.04250 0.80720 1.00000
  Cr2 Cr 0.23529 0.42809 0.19280 1.00000
  Cr3 Cr 0.79250 0.48529 0.30720 1.00000
  Cr4 Cr 0.51471 0.82191 0.30720 1.00000
  Cr5 Cr 0.51471 0.20750 0.69280 1.00000
  Cr6 Cr 0.17809 0.48529 0.69280 1.00000
  Cr7 Cr 0.95750 0.76471 0.19280 1.00000
  Cr8 Cr 0.57191 0.76471 0.80720 1.00000
  O1 O 0.08176 0.73659 0.65483 1.00000
  O2 O 0.08176 0.42693 0.34517 1.00000
  O3 O 0.48659 0.33176 0.15483 1.00000
  O4 O 0.66824 0.82307 0.15483 1.00000
  O5 O 0.66824 0.51341 0.84517 1.00000
  O6 O 0.17693 0.33176 0.84517 1.00000
  O7 O 0.26341 0.91824 0.34517 1.00000
  O8 O 0.57307 0.91824 0.65483 1.00000
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