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Mg(BH4)2

Alexandria ALEX

Alex-ID: agm005235571 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
Mg(BH4)2
Alex-ID
agm005235571
Elements
3
Sites
22
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
187.93
ų
Cell a
5.7846
Å
Cell b
5.7846
Å
Cell c
5.6163
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(BH4)2
Mg
2.00 · 9.1%
B
4.00 · 18.2%
H
16.00 · 72.7%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.2937
eV/atom
Corrected total energy
-88.1954
eV
Raw total energy
-88.1954
eV

Electronic Structure

Indirect band gap
5.4380
eV
Direct band gap
5.4380
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1193_spg102

Decomposition

Mg(BH4)2

Computed at

2023-05-08 22:07:26.208037

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: agm005235571).

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 agm005235571
data_agm005235571
_cell_length_a     5.78460
_cell_length_b     5.78460
_cell_length_c     5.61626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.92909
_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 0.50000 0.50000 0.50180 1.00000
  Mg2 Mg 0.00000 0.00000 0.00180 1.00000
  B1 B 0.23633 0.76367 0.74182 1.00000
  B2 B 0.76367 0.23633 0.74182 1.00000
  B3 B 0.73633 0.73633 0.24182 1.00000
  B4 B 0.26367 0.26367 0.24182 1.00000
  H1 H 0.04727 0.69929 0.81460 1.00000
  H2 H 0.95273 0.30071 0.81460 1.00000
  H3 H 0.54727 0.80071 0.31460 1.00000
  H4 H 0.45273 0.19929 0.31460 1.00000
  H5 H 0.30071 0.95273 0.81460 1.00000
  H6 H 0.69929 0.04727 0.81460 1.00000
  H7 H 0.80071 0.54727 0.31460 1.00000
  H8 H 0.19929 0.45273 0.31460 1.00000
  H9 H 0.37641 0.62359 0.81892 1.00000
  H10 H 0.62359 0.37641 0.81892 1.00000
  H11 H 0.87641 0.87641 0.31892 1.00000
  H12 H 0.12359 0.12359 0.31892 1.00000
  H13 H 0.22448 0.77552 0.52645 1.00000
  H14 H 0.77552 0.22448 0.52645 1.00000
  H15 H 0.72448 0.72448 0.02645 1.00000
  H16 H 0.27552 0.27552 0.02645 1.00000
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