Navigation

HEAS Data Platform · Materials Science Database

Yb2MgCrO6

Alexandria ALEX

Alex-ID: agm002299079 · Space group: C2/m (#12)

Basic Information

Formula
Yb2MgCrO6
Alex-ID
agm002299079
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.67
ų
Cell a
5.3747
Å
Cell b
5.3141
Å
Cell c
5.2977
Å
α angle
59.87
°
β angle
60.68
°
γ angle
60.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2MgCrO6
Cr
1.00 · 10.0%
Mg
1.00 · 10.0%
Yb
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-2.7628
eV/atom
Corrected total energy
-71.6474
eV
Raw total energy
-65.4206
eV

Electronic Structure

Indirect band gap
0.7397
eV
Direct band gap
0.7397
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Yb2O3 YbCrO4 MgCr2O4 MgO

Computed at

2018-10-16 16:48:02

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: agm002299079).

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 agm002299079
data_agm002299079
_cell_length_a     5.37470
_cell_length_b     5.31409
_cell_length_c     5.29774
_cell_angle_alpha  59.86621
_cell_angle_beta   60.67883
_cell_angle_gamma  60.30396
_cell_volume       107.66843
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Yb1 Yb 0.76712 0.74777 0.73610 1.00000
  Yb2 Yb 0.23288 0.25223 0.26390 1.00000
  O1 O 0.32343 0.76438 0.14472 1.00000
  O2 O 0.81585 0.19132 0.28609 1.00000
  O3 O 0.18604 0.29167 0.71381 1.00000
  O4 O 0.67657 0.23562 0.85528 1.00000
  O5 O 0.81396 0.70833 0.28619 1.00000
  O6 O 0.18415 0.80868 0.71391 1.00000
Get direct link