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Mg(BH3)2

Alexandria ALEX

Alex-ID: agm005681948 · Space group: P-1 (#2)

Basic Information

Formula
Mg(BH3)2
Alex-ID
agm005681948
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
66.49
ų
Cell a
5.2597
Å
Cell b
4.8305
Å
Cell c
5.1504
Å
α angle
48.92
°
β angle
46.95
°
γ angle
48.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(BH3)2
Mg
1.00 · 11.1%
B
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-0.2228
eV/atom
Corrected total energy
-36.3935
eV
Raw total energy
-36.3935
eV

Electronic Structure

Indirect band gap
4.0901
eV
Direct band gap
4.6570
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1715_spg2

Decomposition

MgB2 Mg(BH4)2

Computed at

2023-06-14 21:03:26.913327

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: agm005681948).

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 agm005681948
data_agm005681948
_cell_length_a     5.25975
_cell_length_b     4.83053
_cell_length_c     5.15043
_cell_angle_alpha  48.92008
_cell_angle_beta   46.95433
_cell_angle_gamma  48.60051
_cell_volume       66.49327
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  B1 B 0.64505 0.47264 0.54814 1.00000
  B2 B 0.35495 0.52736 0.45186 1.00000
  H1 H 0.51626 0.70065 0.68212 1.00000
  H2 H 0.94710 0.49984 0.26268 1.00000
  H3 H 0.73789 0.12874 0.77843 1.00000
  H4 H 0.48374 0.29935 0.31788 1.00000
  H5 H 0.05290 0.50016 0.73732 1.00000
  H6 H 0.26211 0.87126 0.22157 1.00000
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