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LiMnZn14

Alexandria ALEX

Alex-ID: agm005772807 · Space group: P4/mmm (#123)

Basic Information

Formula
LiMnZn14
Alex-ID
agm005772807
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
234.57
ų
Cell a
5.5885
Å
Cell b
5.5885
Å
Cell c
7.5108
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnZn14
Li
1.00 · 6.3%
Mn
1.00 · 6.3%
Zn
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.0221
eV/atom
Corrected total energy
-29.3321
eV
Raw total energy
-29.3321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0503
eV
DOS at Fermi level
4.0994
Total magnetisation
3.0369
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

MnZn3 LiZn3 Zn

Computed at

2023-07-18 22:01:20.206126

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: agm005772807).

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 agm005772807
data_agm005772807
_cell_length_a     5.58853
_cell_length_b     5.58853
_cell_length_c     7.51081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00071
_cell_volume       234.57476
_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 0.37500 0.37500 0.50000 1.00000
  Mn1 Mn 0.87500 0.87500 0.50000 1.00000
  Zn1 Zn 0.87500 0.87500 0.00000 1.00000
  Zn2 Zn 0.37500 0.37500 0.00000 1.00000
  Zn3 Zn 0.87500 0.37501 0.50000 1.00000
  Zn4 Zn 0.87500 0.37500 0.00000 1.00000
  Zn5 Zn 0.37501 0.87500 0.50000 1.00000
  Zn6 Zn 0.37500 0.87500 0.00000 1.00000
  Zn7 Zn 0.62614 0.12387 0.25007 1.00000
  Zn8 Zn 0.62614 0.12387 0.74993 1.00000
  Zn9 Zn 0.12387 0.62614 0.25007 1.00000
  Zn10 Zn 0.12387 0.62614 0.74993 1.00000
  Zn11 Zn 0.62609 0.62609 0.25007 1.00000
  Zn12 Zn 0.62609 0.62609 0.74993 1.00000
  Zn13 Zn 0.12391 0.12391 0.25008 1.00000
  Zn14 Zn 0.12391 0.12391 0.74992 1.00000
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