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MgH2

Alexandria ALEX

Alex-ID: agm076239115 · Space group: P1 (#1)

Basic Information

Formula
MgH2
Alex-ID
agm076239115
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
153.69
ų
Cell a
6.1570
Å
Cell b
5.8203
Å
Cell c
8.5415
Å
α angle
108.33
°
β angle
142.25
°
γ angle
92.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH2
Mg
4.00 · 33.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.1817
eV/atom
Corrected total energy
-34.4768
eV
Raw total energy
-34.4768
eV

Electronic Structure

Indirect band gap
2.8988
eV
Direct band gap
2.8988
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3404_spg87

Decomposition

MgH2

Computed at

2025-05-26 19:56:12

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: agm076239115).

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 agm076239115
data_agm076239115
_cell_length_a     6.15702
_cell_length_b     5.82027
_cell_length_c     8.54147
_cell_angle_alpha  108.32587
_cell_angle_beta   142.24791
_cell_angle_gamma  92.52641
_cell_volume       153.69307
_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 0.90914 0.08013 0.09702 1.00000
  Mg2 Mg 0.26188 0.48218 0.61740 1.00000
  Mg3 Mg 0.33584 0.85092 0.04228 1.00000
  Mg4 Mg 0.38577 0.84120 0.46033 1.00000
  H1 H 0.97264 0.98548 0.90096 1.00000
  H2 H 0.33708 0.85381 0.66842 1.00000
  H3 H 0.09729 0.51862 0.73179 1.00000
  H4 H 0.56059 0.84762 0.35623 1.00000
  H5 H 0.40492 0.20039 0.54968 1.00000
  H6 H 0.82797 0.72367 0.04302 1.00000
  H7 H 0.72051 0.14869 0.20441 1.00000
  H8 H 0.18638 0.46729 0.32846 1.00000
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