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LiMnBeH6

Alexandria ALEX

Alex-ID: agm005089321 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LiMnBeH6
Alex-ID
agm005089321
Elements
4
Sites
18
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
123.75
ų
Cell a
4.0827
Å
Cell b
4.0827
Å
Cell c
8.5729
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnBeH6
Li
2.00 · 11.1%
Mn
2.00 · 11.1%
Be
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.1310
eV/atom
Corrected total energy
-70.8534
eV
Raw total energy
-70.8534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4382
eV
DOS at Fermi level
2.8844
Total magnetisation
3.3822
μB

Additional Information

Prototype ID

ABCD6_364_spg194

Decomposition

LiH9 MnH2 LiMn(BeH3)2 Li2BeH4

Computed at

2022-08-07 17:45:41.510367

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: agm005089321).

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 agm005089321
data_agm005089321
_cell_length_a     4.08275
_cell_length_b     4.08275
_cell_length_c     8.57285
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       123.75439
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.66667 0.33333 0.25000 1.00000
  Mn2 Mn 0.33333 0.66667 0.75000 1.00000
  Be1 Be 0.33333 0.66667 0.25000 1.00000
  Be2 Be 0.66667 0.33333 0.75000 1.00000
  H1 H 0.50320 0.49737 0.12190 1.00000
  H2 H 0.99417 0.49680 0.12190 1.00000
  H3 H 0.49680 0.99417 0.62190 1.00000
  H4 H 0.00583 0.50320 0.87810 1.00000
  H5 H 0.50263 0.49680 0.37810 1.00000
  H6 H 0.99417 0.49737 0.37810 1.00000
  H7 H 0.49737 0.99417 0.87810 1.00000
  H8 H 0.50320 0.00583 0.37810 1.00000
  H9 H 0.00583 0.50263 0.62190 1.00000
  H10 H 0.50263 0.00583 0.12190 1.00000
  H11 H 0.49737 0.50320 0.62190 1.00000
  H12 H 0.49680 0.50263 0.87810 1.00000
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