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MgB2H7

Alexandria ALEX

Alex-ID: agm006197894 · Space group: P1 (#1)

Basic Information

Formula
MgB2H7
Alex-ID
agm006197894
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
98.33
ų
Cell a
4.1296
Å
Cell b
3.6969
Å
Cell c
8.3717
Å
α angle
117.90
°
β angle
73.58
°
γ angle
119.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgB2H7
H
7.00 · 70.0%
Mg
1.00 · 10.0%
B
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1977
eV/atom
Formation energy
-0.1298
eV/atom
Corrected total energy
-38.9254
eV
Raw total energy
-38.9254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_807_spg1

Decomposition

MgB2 Mg(BH4)2

Computed at

2023-10-17 20:32:46

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: agm006197894).

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 agm006197894
data_agm006197894
_cell_length_a     4.12957
_cell_length_b     3.69689
_cell_length_c     8.37166
_cell_angle_alpha  117.89761
_cell_angle_beta   73.57819
_cell_angle_gamma  119.22475
_cell_volume       98.33135
_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 0.97570 0.70320 0.51092 1.00000
  H2 H 0.79359 0.68571 0.56571 1.00000
  H3 H 0.29057 0.10529 0.80837 1.00000
  H4 H 0.18761 0.39557 0.21929 1.00000
  H5 H 0.70237 0.58804 0.22903 1.00000
  H6 H 0.54596 0.98638 0.23057 1.00000
  H7 H 0.82960 0.47510 0.82390 1.00000
  Mg1 Mg 0.88262 0.16260 0.01812 1.00000
  B1 B 0.53430 0.37014 0.91308 1.00000
  B2 B 0.49005 0.58534 0.14918 1.00000
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