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LiMg(BH4)2

Alexandria ALEX

Alex-ID: agm098415604 · Space group: P1 (#1)

Basic Information

Formula
LiMg(BH4)2
Alex-ID
agm098415604
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.15
ų
Cell a
6.1264
Å
Cell b
6.4572
Å
Cell c
4.4532
Å
α angle
75.10
°
β angle
46.32
°
γ angle
66.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg(BH4)2
Li
1.00 · 8.3%
Mg
1.00 · 8.3%
B
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1925
eV/atom
Formation energy
-0.1822
eV/atom
Corrected total energy
-44.9682
eV
Raw total energy
-44.9682
eV

Electronic Structure

Indirect band gap
1.1415
eV
Direct band gap
1.6398
eV
DOS at Fermi level
-0.0030
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_2541_spg1

Decomposition

Li(BH)6 Mg(BH4)2 LiBH4 MgH2

Computed at

2025-04-29 23:38:14

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: agm098415604).

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 agm098415604
data_agm098415604
_cell_length_a     6.12640
_cell_length_b     6.45721
_cell_length_c     4.45319
_cell_angle_alpha  75.09687
_cell_angle_beta   46.31799
_cell_angle_gamma  66.88361
_cell_volume       117.14528
_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 0.03371 0.28359 0.25227 1.00000
  Mg1 Mg 0.58705 0.79282 0.66319 1.00000
  B1 B 0.31375 0.84665 0.40986 1.00000
  B2 B 0.54708 0.20051 0.58066 1.00000
  H1 H 0.25922 0.73435 0.71325 1.00000
  H2 H 0.91751 0.55018 0.44197 1.00000
  H3 H 0.59058 0.84999 0.14971 1.00000
  H4 H 0.79465 0.12475 0.23710 1.00000
  H5 H 0.13101 0.03610 0.53053 1.00000
  H6 H 0.26028 0.74302 0.28086 1.00000
  H7 H 0.55401 0.25355 0.81519 1.00000
  H8 H 0.31094 0.28471 0.62562 1.00000
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