Navigation

HEAS Data Platform · Materials Science Database

Y2Mn3

Alexandria ALEX

Alex-ID: agm005505740 · Space group: Fdd2 (#43)

Basic Information

Formula
Y2Mn3
Alex-ID
agm005505740
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
202.24
ų
Cell a
8.8176
Å
Cell b
7.8942
Å
Cell c
5.6115
Å
α angle
79.56
°
β angle
61.70
°
γ angle
38.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Mn3
Y
4.00 · 40.0%
Mn
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2126
eV/atom
Formation energy
0.2126
eV/atom
Corrected total energy
-78.7432
eV
Raw total energy
-78.7432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
12.6064
Total magnetisation
16.3785
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Mn Y

Computed at

2023-03-20 11:21:42.676528

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: agm005505740).

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 agm005505740
data_agm005505740
_cell_length_a     8.81765
_cell_length_b     7.89418
_cell_length_c     5.61154
_cell_angle_alpha  79.55857
_cell_angle_beta   61.69608
_cell_angle_gamma  38.74536
_cell_volume       202.24305
_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 0.26423 0.83893 0.38883 1.00000
  Y2 Y 0.50801 0.38883 0.83893 1.00000
  Y3 Y 0.41107 0.98577 0.74199 1.00000
  Y4 Y 0.86117 0.74199 0.98577 1.00000
  Mn1 Mn 0.83624 0.40403 0.31883 1.00000
  Mn2 Mn 0.44090 0.31883 0.40403 1.00000
  Mn3 Mn 0.84597 0.41376 0.80910 1.00000
  Mn4 Mn 0.93117 0.80910 0.41376 1.00000
  Mn5 Mn 0.95062 0.04938 0.04938 1.00000
  Mn6 Mn 0.20062 0.29938 0.29938 1.00000
Get direct link