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YbCr2O2

Alexandria ALEX

Alex-ID: agm005269983 · Space group: I4_1/amd (#141)

Basic Information

Formula
YbCr2O2
Alex-ID
agm005269983
Elements
3
Sites
20
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
368.94
ų
Cell a
7.8623
Å
Cell b
7.8623
Å
Cell c
7.8623
Å
α angle
113.54
°
β angle
113.54
°
γ angle
101.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbCr2O2
Yb
4.00 · 20.0%
Cr
8.00 · 40.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
1.1633
eV/atom
Formation energy
-1.0581
eV/atom
Corrected total energy
-143.9179
eV
Raw total energy
-122.1956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
40.5845
Total magnetisation
35.9879
μB

Additional Information

Prototype ID

AB2C2_1174_spg141

Decomposition

Yb3CrO4 Cr2O3 Cr

Computed at

2023-05-08 08:45:59.670235

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: agm005269983).

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 agm005269983
data_agm005269983
_cell_length_a     7.86227
_cell_length_b     7.86227
_cell_length_c     7.86227
_cell_angle_alpha  113.54464
_cell_angle_beta   113.54464
_cell_angle_gamma  101.59972
_cell_volume       368.93604
_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
  Yb1 Yb 0.87500 0.12500 0.75000 1.00000
  Yb2 Yb 0.37500 0.12500 0.25000 1.00000
  Yb3 Yb 0.87500 0.62500 0.75000 1.00000
  Yb4 Yb 0.87500 0.12500 0.25000 1.00000
  Cr1 Cr 0.80089 0.49240 0.30849 1.00000
  Cr2 Cr 0.18390 0.49240 0.69151 1.00000
  Cr3 Cr 0.24240 0.43390 0.19151 1.00000
  Cr4 Cr 0.56610 0.75760 0.80849 1.00000
  Cr5 Cr 0.94911 0.75760 0.19151 1.00000
  Cr6 Cr 0.24240 0.05089 0.80849 1.00000
  Cr7 Cr 0.50760 0.81610 0.30849 1.00000
  Cr8 Cr 0.50760 0.19911 0.69151 1.00000
  O1 O 0.49708 0.33284 0.16424 1.00000
  O2 O 0.16860 0.33284 0.83576 1.00000
  O3 O 0.08284 0.41860 0.33576 1.00000
  O4 O 0.58140 0.91716 0.66424 1.00000
  O5 O 0.25292 0.91716 0.33576 1.00000
  O6 O 0.08284 0.74708 0.66424 1.00000
  O7 O 0.66716 0.83140 0.16424 1.00000
  O8 O 0.66716 0.50292 0.83576 1.00000
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