Navigation

HEAS Data Platform · Materials Science Database

YMn2O4

Alexandria ALEX

Alex-ID: agm005248356 · Space group: R-3m (#166)

Basic Information

Formula
YMn2O4
Alex-ID
agm005248356
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.27
ų
Cell a
6.3932
Å
Cell b
6.3932
Å
Cell c
6.3932
Å
α angle
60.12
°
β angle
60.12
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMn2O4
Y
2.00 · 14.3%
Mn
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-2.5972
eV/atom
Corrected total energy
-125.6306
eV
Raw total energy
-113.2889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7463
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

YMnO3 MnO

Computed at

2023-05-06 19:02:04.629583

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: agm005248356).

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 agm005248356
data_agm005248356
_cell_length_a     6.39325
_cell_length_b     6.39325
_cell_length_c     6.39325
_cell_angle_alpha  60.11658
_cell_angle_beta   60.11658
_cell_angle_gamma  60.11658
_cell_volume       185.26592
_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 0.61724 0.61724 0.61724 1.00000
  Y2 Y 0.38276 0.38276 0.38276 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Mn4 Mn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.19906 0.75699 0.75699 1.00000
  O2 O 0.24301 0.24301 0.80094 1.00000
  O3 O 0.24301 0.80094 0.24301 1.00000
  O4 O 0.24821 0.24821 0.24821 1.00000
  O5 O 0.75699 0.75699 0.19906 1.00000
  O6 O 0.80094 0.24301 0.24301 1.00000
  O7 O 0.75699 0.19906 0.75699 1.00000
  O8 O 0.75179 0.75179 0.75179 1.00000
Get direct link