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Li4MnH8

Alexandria ALEX

Alex-ID: agm076743018 · Space group: I-4 (#82)

Basic Information

Formula
Li4MnH8
Alex-ID
agm076743018
Elements
3
Sites
13
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
94.88
ų
Cell a
5.0005
Å
Cell b
4.9931
Å
Cell c
4.9947
Å
α angle
116.79
°
β angle
106.00
°
γ angle
105.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4MnH8
Li
4.00 · 30.8%
Mn
1.00 · 7.7%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.2848
eV/atom
Corrected total energy
-46.4455
eV
Raw total energy
-46.4455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1671
eV
DOS at Fermi level
2.0572
Total magnetisation
1.0206
μB

Additional Information

Prototype ID

AB4C8_390_spg119

Decomposition

LiMnH3 LiH9 LiH

Computed at

2025-02-26 17:38:16

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: agm076743018).

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 agm076743018
data_agm076743018
_cell_length_a     5.00049
_cell_length_b     4.99306
_cell_length_c     4.99475
_cell_angle_alpha  116.79436
_cell_angle_beta   106.00378
_cell_angle_gamma  105.80693
_cell_volume       94.88192
_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 0.88813 0.74829 0.33858 1.00000
  Li2 Li 0.58897 0.13845 0.25109 1.00000
  Li3 Li 0.11226 0.45055 0.86042 1.00000
  Li4 Li 0.41123 0.66221 0.54983 1.00000
  Mn1 Mn 0.99997 0.00014 0.00015 1.00000
  H1 H 0.10888 0.20902 0.40325 1.00000
  H2 H 0.19481 0.90021 0.79185 1.00000
  H3 H 0.88998 0.29355 0.09893 1.00000
  H4 H 0.80570 0.59713 0.70507 1.00000
  H5 H 0.67624 0.80574 0.00278 1.00000
  H6 H 0.80334 0.99810 0.67314 1.00000
  H7 H 0.19686 0.86986 0.19486 1.00000
  H8 H 0.32363 0.32674 0.13006 1.00000
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