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BaLiMnH6

Alexandria ALEX

Alex-ID: agm006999801 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BaLiMnH6
Alex-ID
agm006999801
Elements
4
Sites
18
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
196.08
ų
Cell a
4.8195
Å
Cell b
4.8195
Å
Cell c
9.7478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiMnH6
Ba
2.00 · 11.1%
Li
2.00 · 11.1%
Mn
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.3571
eV/atom
Corrected total energy
-71.3168
eV
Raw total energy
-71.3168
eV

Electronic Structure

Indirect band gap
0.0991
eV
Direct band gap
0.0991
eV
DOS at Fermi level
1.9902
Total magnetisation
3.9859
μB

Additional Information

Prototype ID

ABCD6_32_spg182

Decomposition

BaLiH3 Ba(MnH4)2 LiH

Computed at

2024-12-19 02:08:03

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: agm006999801).

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 agm006999801
data_agm006999801
_cell_length_a     4.81949
_cell_length_b     4.81949
_cell_length_c     9.74779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       196.08225
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.33333 0.66667 0.25000 1.00000
  Li2 Li 0.66667 0.33333 0.75000 1.00000
  Mn1 Mn 0.66667 0.33333 0.25000 1.00000
  Mn2 Mn 0.33333 0.66667 0.75000 1.00000
  H1 H 0.52125 0.47875 0.13855 1.00000
  H2 H 0.95751 0.47875 0.13855 1.00000
  H3 H 0.47875 0.95751 0.63855 1.00000
  H4 H 0.04249 0.52125 0.86145 1.00000
  H5 H 0.52125 0.47875 0.36145 1.00000
  H6 H 0.95751 0.47875 0.36145 1.00000
  H7 H 0.47875 0.95751 0.86145 1.00000
  H8 H 0.52125 0.04249 0.36145 1.00000
  H9 H 0.04249 0.52125 0.63855 1.00000
  H10 H 0.52125 0.04249 0.13855 1.00000
  H11 H 0.47875 0.52125 0.63855 1.00000
  H12 H 0.47875 0.52125 0.86145 1.00000
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