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TbYCr2O6

Alexandria ALEX

Alex-ID: agm055705359 · Space group: Pmc2_1 (#26)

Basic Information

Formula
TbYCr2O6
Alex-ID
agm055705359
Elements
4
Sites
20
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
229.34
ų
Cell a
5.3216
Å
Cell b
5.6175
Å
Cell c
7.6717
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYCr2O6
Tb
2.00 · 10.0%
Y
2.00 · 10.0%
Cr
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1980
eV/atom
Corrected total energy
-184.1423
eV
Raw total energy
-167.6628
eV

Electronic Structure

Indirect band gap
2.4823
eV
Direct band gap
2.5182
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC2D6_2129_spg26

Decomposition

YCrO3 TbCrO3

Computed at

2025-01-29 00:28:05

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: agm055705359).

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 agm055705359
data_agm055705359
_cell_length_a     5.32163
_cell_length_b     5.61751
_cell_length_c     7.67169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.33995
_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 0.26879 0.56681 0.50000 1.00000
  Tb2 Tb 0.73121 0.06681 0.50000 1.00000
  Y1 Y 0.23129 0.43269 0.00000 1.00000
  Y2 Y 0.76871 0.93269 0.00000 1.00000
  Cr1 Cr 0.25019 0.99986 0.75028 1.00000
  Cr2 Cr 0.74981 0.49986 0.24972 1.00000
  Cr3 Cr 0.25019 0.99986 0.24972 1.00000
  Cr4 Cr 0.74981 0.49986 0.75028 1.00000
  O1 O 0.55661 0.80219 0.30686 1.00000
  O2 O 0.44339 0.30219 0.69314 1.00000
  O3 O 0.94300 0.19715 0.80746 1.00000
  O4 O 0.05700 0.69715 0.19254 1.00000
  O5 O 0.94300 0.19715 0.19254 1.00000
  O6 O 0.05700 0.69715 0.80746 1.00000
  O7 O 0.55661 0.80219 0.69314 1.00000
  O8 O 0.44339 0.30219 0.30686 1.00000
  O9 O 0.13942 0.96077 0.50000 1.00000
  O10 O 0.86058 0.46077 0.50000 1.00000
  O11 O 0.36200 0.04085 0.00000 1.00000
  O12 O 0.63800 0.54085 0.00000 1.00000
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