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Mg8H4O

Alexandria ALEX

Alex-ID: agm098561963 · Space group: Pm (#6)

Basic Information

Formula
Mg8H4O
Alex-ID
agm098561963
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
201.71
ų
Cell a
3.2181
Å
Cell b
6.8950
Å
Cell c
9.6629
Å
α angle
109.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8H4O
Mg
8.00 · 61.5%
H
4.00 · 30.8%
O
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1528
eV/atom
Formation energy
-0.4461
eV/atom
Corrected total energy
-36.4739
eV
Raw total energy
-35.7716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1633
eV
DOS at Fermi level
2.3132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_929_spg6

Decomposition

MgH2 Mg MgO

Computed at

2025-04-29 17:05:31

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: agm098561963).

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 agm098561963
data_agm098561963
_cell_length_a     3.21810
_cell_length_b     6.89503
_cell_length_c     9.66291
_cell_angle_alpha  109.81945
_cell_angle_beta   90.00121
_cell_angle_gamma  89.99913
_cell_volume       201.70896
_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 0.80733 0.78974 0.84902 1.00000
  Mg2 Mg 0.80740 0.31209 0.88548 1.00000
  Mg3 Mg 0.80757 0.53446 0.38303 1.00000
  Mg4 Mg 0.80787 0.04746 0.35726 1.00000
  Mg5 Mg 0.30730 0.94958 0.63364 1.00000
  Mg6 Mg 0.30769 0.41254 0.62040 1.00000
  Mg7 Mg 0.30761 0.68194 0.13767 1.00000
  Mg8 Mg 0.30759 0.18470 0.12251 1.00000
  H1 H 0.80785 0.07698 0.99546 1.00000
  H2 H 0.80793 0.65077 0.00209 1.00000
  H3 H 0.80813 0.72387 0.28338 1.00000
  H4 H 0.30780 0.64940 0.50255 1.00000
  O1 O 0.30792 0.98647 0.22751 1.00000
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