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Li2MnAlH6

Alexandria ALEX

Alex-ID: agm007494896 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Li2MnAlH6
Alex-ID
agm007494896
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
146.71
ų
Cell a
4.7230
Å
Cell b
4.7294
Å
Cell c
6.5680
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnAlH6
Li
4.00 · 20.0%
Mn
2.00 · 10.0%
Al
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1757
eV/atom
Formation energy
-0.1343
eV/atom
Corrected total energy
-75.0490
eV
Raw total energy
-75.0490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
7.0485
Total magnetisation
0.1400
μB

Additional Information

Prototype ID

ABC2D6_519_spg59

Decomposition

Li2MnAlH6

Computed at

2024-02-09 05:26:51

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: agm007494896).

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 agm007494896
data_agm007494896
_cell_length_a     4.72298
_cell_length_b     4.72938
_cell_length_c     6.56797
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.70701
_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 0.50000 0.73858 0.75110 1.00000
  Li2 Li 0.00000 0.26142 0.25110 1.00000
  Li3 Li 0.50000 0.73858 0.24890 1.00000
  Li4 Li 0.00000 0.26142 0.74890 1.00000
  Mn1 Mn 0.00000 0.75327 0.00000 1.00000
  Mn2 Mn 0.50000 0.24673 0.50000 1.00000
  Al1 Al 0.50000 0.24461 0.00000 1.00000
  Al2 Al 0.00000 0.75539 0.50000 1.00000
  H1 H 0.50000 0.30249 0.74392 1.00000
  H2 H 0.50000 0.30249 0.25608 1.00000
  H3 H 0.00000 0.69751 0.75608 1.00000
  H4 H 0.00000 0.69751 0.24392 1.00000
  H5 H 0.26123 0.52532 0.00000 1.00000
  H6 H 0.73877 0.52532 0.00000 1.00000
  H7 H 0.22496 0.01605 0.00000 1.00000
  H8 H 0.77504 0.01605 0.00000 1.00000
  H9 H 0.72496 0.98395 0.50000 1.00000
  H10 H 0.27504 0.98395 0.50000 1.00000
  H11 H 0.23877 0.47468 0.50000 1.00000
  H12 H 0.76123 0.47468 0.50000 1.00000
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