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YbCr2O6

Alexandria ALEX

Alex-ID: agm002229863 · Space group: C2/m (#12)

Basic Information

Formula
YbCr2O6
Alex-ID
agm002229863
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.18
ų
Cell a
3.7858
Å
Cell b
5.6591
Å
Cell c
6.7123
Å
α angle
103.69
°
β angle
90.00
°
γ angle
109.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbCr2O6
Cr
2.00 · 22.2%
Yb
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1171
eV/atom
Formation energy
-2.2798
eV/atom
Corrected total energy
-71.0398
eV
Raw total energy
-62.8000
eV

Electronic Structure

Indirect band gap
0.8638
eV
Direct band gap
1.0331
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_127_spg12

Decomposition

CrO2 YbCrO4

Computed at

2018-07-08 19:04:44

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: agm002229863).

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 agm002229863
data_agm002229863
_cell_length_a     3.78580
_cell_length_b     5.65908
_cell_length_c     6.71230
_cell_angle_alpha  103.69440
_cell_angle_beta   90.00274
_cell_angle_gamma  109.53950
_cell_volume       131.17754
_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
  Cr1 Cr 0.24222 0.48428 0.66930 1.00000
  Cr2 Cr 0.75778 0.51572 0.33070 1.00000
  Yb1 Yb 1.00000 1.00000 0.00000 1.00000
  O1 O 0.76054 0.52106 0.61471 1.00000
  O2 O 0.23946 0.47894 0.38529 1.00000
  O3 O 0.37827 0.75655 0.86803 1.00000
  O4 O 0.10383 0.20757 0.73128 1.00000
  O5 O 0.62173 0.24345 0.13197 1.00000
  O6 O 0.89617 0.79242 0.26872 1.00000
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