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Li2MnZnH6

Alexandria ALEX

Alex-ID: agm007494971 · Space group: Pmmn (#59)

Basic Information

Formula
Li2MnZnH6
Alex-ID
agm007494971
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
157.58
ų
Cell a
5.9858
Å
Cell b
4.8435
Å
Cell c
5.4353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnZnH6
Li
4.00 · 20.0%
Mn
2.00 · 10.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-0.1496
eV/atom
Corrected total energy
-70.4194
eV
Raw total energy
-70.4194
eV

Electronic Structure

Indirect band gap
0.0822
eV
Direct band gap
0.1086
eV
DOS at Fermi level
2.0895
Total magnetisation
2.0059
μB

Additional Information

Prototype ID

ABC2D6_397_spg59

Decomposition

LiMnH3 MnZn2H5 LiH9 LiH

Computed at

2024-02-08 08:29:35

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: agm007494971).

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 agm007494971
data_agm007494971
_cell_length_a     5.98584
_cell_length_b     4.84348
_cell_length_c     5.43527
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.58108
_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 0.64885 0.50000 0.25824 1.00000
  Li2 Li 0.35115 0.00000 0.75824 1.00000
  Li3 Li 0.64885 0.50000 0.74176 1.00000
  Li4 Li 0.35115 0.00000 0.24176 1.00000
  Mn1 Mn 0.24522 0.50000 0.00000 1.00000
  Mn2 Mn 0.75478 0.00000 0.50000 1.00000
  Zn1 Zn 0.90599 0.00000 0.00000 1.00000
  Zn2 Zn 0.09401 0.50000 0.50000 1.00000
  H1 H 0.31156 0.50000 0.28894 1.00000
  H2 H 0.31156 0.50000 0.71106 1.00000
  H3 H 0.68844 0.00000 0.21106 1.00000
  H4 H 0.68844 0.00000 0.78894 1.00000
  H5 H 0.45678 0.70163 0.00000 1.00000
  H6 H 0.45678 0.29837 0.00000 1.00000
  H7 H 0.14554 0.80347 0.00000 1.00000
  H8 H 0.14554 0.19653 0.00000 1.00000
  H9 H 0.85446 0.30347 0.50000 1.00000
  H10 H 0.85446 0.69653 0.50000 1.00000
  H11 H 0.54322 0.79837 0.50000 1.00000
  H12 H 0.54322 0.20163 0.50000 1.00000
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