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Y2MnCrO6

Alexandria ALEX

Alex-ID: agm005282376 · Space group: P2_1/c (#14)

Basic Information

Formula
Y2MnCrO6
Alex-ID
agm005282376
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
225.56
ų
Cell a
5.2890
Å
Cell b
5.6286
Å
Cell c
7.5772
Å
α angle
89.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2MnCrO6
Y
4.00 · 20.0%
Mn
2.00 · 10.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
-2.9839
eV/atom
Corrected total energy
-182.6146
eV
Raw total energy
-166.7994
eV

Electronic Structure

Indirect band gap
1.3538
eV
Direct band gap
1.4563
eV
DOS at Fermi level
-0.0012
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

YMnO3 YCrO3

Computed at

2023-05-08 11:14:33.223540

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: agm005282376).

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 agm005282376
data_agm005282376
_cell_length_a     5.28895
_cell_length_b     5.62856
_cell_length_c     7.57723
_cell_angle_alpha  89.47163
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.55812
_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
  Y1 Y 0.47850 0.92900 0.25454 1.00000
  Y2 Y 0.52150 0.07100 0.74546 1.00000
  Y3 Y 0.97850 0.57100 0.74546 1.00000
  Y4 Y 0.02150 0.42900 0.25454 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  O1 O 0.19249 0.69692 0.05825 1.00000
  O2 O 0.80751 0.30308 0.94175 1.00000
  O3 O 0.69249 0.80308 0.94175 1.00000
  O4 O 0.30751 0.19692 0.05825 1.00000
  O5 O 0.80813 0.30401 0.55304 1.00000
  O6 O 0.19187 0.69599 0.44696 1.00000
  O7 O 0.30813 0.19599 0.44696 1.00000
  O8 O 0.69187 0.80401 0.55304 1.00000
  O9 O 0.61039 0.53773 0.25301 1.00000
  O10 O 0.38961 0.46227 0.74699 1.00000
  O11 O 0.11039 0.96227 0.74699 1.00000
  O12 O 0.88961 0.03773 0.25301 1.00000
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