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Li2MnH8Au

Alexandria ALEX

Alex-ID: agm007429299 · Space group: P-1 (#2)

Basic Information

Formula
Li2MnH8Au
Alex-ID
agm007429299
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
106.80
ų
Cell a
2.7817
Å
Cell b
7.2806
Å
Cell c
5.3139
Å
α angle
96.78
°
β angle
91.90
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnH8Au
Li
2.00 · 16.7%
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-0.0746
eV/atom
Corrected total energy
-43.0882
eV
Raw total energy
-43.0882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
1.6582
Total magnetisation
3.0554
μB

Additional Information

Prototype ID

ABC2D8_568_spg2

Decomposition

LiMnH3 LiH9 LiH2Au MnH2

Computed at

2024-02-08 03:09:19

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: agm007429299).

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 agm007429299
data_agm007429299
_cell_length_a     2.78168
_cell_length_b     7.28064
_cell_length_c     5.31389
_cell_angle_alpha  96.77920
_cell_angle_beta   91.90064
_cell_angle_gamma  90.22916
_cell_volume       106.80445
_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 0.48072 0.21916 0.70877 1.00000
  Li2 Li 0.51928 0.78084 0.29123 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  H1 H 0.00384 0.75554 0.05445 1.00000
  H2 H 0.96930 0.31435 0.48569 1.00000
  H3 H 0.03371 0.78389 0.59367 1.00000
  H4 H 0.99616 0.24446 0.94555 1.00000
  H5 H 0.03070 0.68565 0.51431 1.00000
  H6 H 0.96629 0.21611 0.40633 1.00000
  H7 H 0.51191 0.50859 0.20612 1.00000
  H8 H 0.48809 0.49141 0.79388 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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