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Mg2B2H5

Alexandria ALEX

Alex-ID: agm007180604 · Space group: P-1 (#2)

Basic Information

Formula
Mg2B2H5
Alex-ID
agm007180604
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
90.05
ų
Cell a
4.1578
Å
Cell b
8.1054
Å
Cell c
7.0290
Å
α angle
140.59
°
β angle
72.86
°
γ angle
134.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2B2H5
H
5.00 · 55.6%
Mg
2.00 · 22.2%
B
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2806
eV/atom
Formation energy
0.0075
eV/atom
Corrected total energy
-32.6750
eV
Raw total energy
-32.6750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_960_spg2

Decomposition

MgB2 Mg(BH4)2 MgH2

Computed at

2024-01-03 08:40:30.394577

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: agm007180604).

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 agm007180604
data_agm007180604
_cell_length_a     4.15781
_cell_length_b     8.10537
_cell_length_c     7.02900
_cell_angle_alpha  140.59109
_cell_angle_beta   72.86468
_cell_angle_gamma  134.46287
_cell_volume       90.04722
_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
  H1 H 0.38805 0.80212 0.08056 1.00000
  H2 H 0.61195 0.19788 0.91944 1.00000
  H3 H 0.19864 0.50314 0.60574 1.00000
  H4 H 0.80136 0.49686 0.39426 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.98167 0.02864 0.73504 1.00000
  Mg2 Mg 0.01833 0.97136 0.26496 1.00000
  B1 B 0.46725 0.84134 0.92824 1.00000
  B2 B 0.53275 0.15866 0.07176 1.00000
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