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Mg3H2

Alexandria ALEX

Alex-ID: agm099317867 · Space group: P-3 (#147)

Basic Information

Formula
Mg3H2
Alex-ID
agm099317867
Elements
2
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
227.58
ų
Cell a
7.2625
Å
Cell b
7.2625
Å
Cell c
4.9822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3H2
Mg
9.00 · 60.0%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2275
eV/atom
Formation energy
0.0606
eV/atom
Corrected total energy
-32.8805
eV
Raw total energy
-32.8805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2411
eV
DOS at Fermi level
2.8894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4846_spg147

Decomposition

MgH2 Mg

Computed at

2025-06-11 16:58:15

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: agm099317867).

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 agm099317867
data_agm099317867
_cell_length_a     7.26250
_cell_length_b     7.26250
_cell_length_c     4.98224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       227.57660
_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 0.11309 0.39198 0.16613 1.00000
  Mg2 Mg 0.88691 0.60802 0.83387 1.00000
  Mg3 Mg 0.60802 0.72111 0.16613 1.00000
  Mg4 Mg 0.39198 0.27889 0.83387 1.00000
  Mg5 Mg 0.27889 0.88691 0.16613 1.00000
  Mg6 Mg 0.72111 0.11309 0.83387 1.00000
  Mg7 Mg 0.33333 0.66667 0.66857 1.00000
  Mg8 Mg 0.66667 0.33333 0.33143 1.00000
  Mg9 Mg 0.00000 0.00000 0.50000 1.00000
  H1 H 0.03570 0.22498 0.76470 1.00000
  H2 H 0.96430 0.77502 0.23530 1.00000
  H3 H 0.77502 0.81071 0.76470 1.00000
  H4 H 0.22498 0.18929 0.23530 1.00000
  H5 H 0.18929 0.96430 0.76470 1.00000
  H6 H 0.81071 0.03570 0.23530 1.00000
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