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LiDy2Mn4O8

Alexandria ALEX

Alex-ID: agm005259736 · Space group: Cm (#8)

Basic Information

Formula
LiDy2Mn4O8
Alex-ID
agm005259736
Elements
4
Sites
15
Space group
Cm (#8)
Crystal system
monoclinic
Volume
200.27
ų
Cell a
6.7615
Å
Cell b
6.7615
Å
Cell c
6.1382
Å
α angle
63.18
°
β angle
63.18
°
γ angle
56.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDy2Mn4O8
Li
1.00 · 6.7%
Dy
2.00 · 13.3%
Mn
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1697
eV/atom
Formation energy
-2.5206
eV/atom
Corrected total energy
-125.2740
eV
Raw total energy
-112.9322
eV

Electronic Structure

Indirect band gap
0.3930
eV
Direct band gap
0.3930
eV
DOS at Fermi level
0.1181
Total magnetisation
19.0000
μB

Additional Information

Prototype ID

AB2C4D8_133_spg44

Decomposition

LiMn5O6 LiMn2O3 Dy2O3

Computed at

2023-05-06 22:33:47.567698

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: agm005259736).

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 agm005259736
data_agm005259736
_cell_length_a     6.76149
_cell_length_b     6.76149
_cell_length_c     6.13815
_cell_angle_alpha  63.17752
_cell_angle_beta   63.17752
_cell_angle_gamma  56.14504
_cell_volume       200.26526
_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
  Li1 Li 0.64294 0.64294 0.09986 1.00000
  Dy1 Dy 0.89710 0.89710 0.82705 1.00000
  Dy2 Dy 0.11841 0.11841 0.12668 1.00000
  Mn1 Mn 0.97007 0.49155 0.51298 1.00000
  Mn2 Mn 0.45132 0.45132 0.03724 1.00000
  Mn3 Mn 0.49155 0.97007 0.51298 1.00000
  Mn4 Mn 0.46931 0.46931 0.53364 1.00000
  O1 O 0.24644 0.24644 0.26900 1.00000
  O2 O 0.72015 0.29839 0.72100 1.00000
  O3 O 0.29839 0.72015 0.72100 1.00000
  O4 O 0.76243 0.76243 0.22657 1.00000
  O5 O 0.70899 0.28966 0.26775 1.00000
  O6 O 0.25572 0.25572 0.72736 1.00000
  O7 O 0.74518 0.74518 0.74283 1.00000
  O8 O 0.28966 0.70899 0.26775 1.00000
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