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Mg3H5

Alexandria ALEX

Alex-ID: agm006245151 · Space group: I4/mcm (#140)

Basic Information

Formula
Mg3H5
Alex-ID
agm006245151
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
150.44
ų
Cell a
5.9013
Å
Cell b
5.9013
Å
Cell c
5.9013
Å
α angle
102.73
°
β angle
102.73
°
γ angle
124.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3H5
Mg
6.00 · 37.5%
H
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2183
eV/atom
Formation energy
-0.0424
eV/atom
Corrected total energy
-42.6441
eV
Raw total energy
-42.6441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

MgH2 Mg

Computed at

2024-08-07 20:44:43.426196

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: agm006245151).

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 agm006245151
data_agm006245151
_cell_length_a     5.90132
_cell_length_b     5.90132
_cell_length_c     5.90132
_cell_angle_alpha  102.73397
_cell_angle_beta   102.73397
_cell_angle_gamma  123.99709
_cell_volume       150.44075
_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 0.75000 0.75000 0.00000 1.00000
  Mg2 Mg 0.25000 0.25000 0.00000 1.00000
  Mg3 Mg 0.35016 0.14984 0.50000 1.00000
  Mg4 Mg 0.64984 0.85016 0.50000 1.00000
  Mg5 Mg 0.14984 0.64984 0.79968 1.00000
  Mg6 Mg 0.85016 0.35016 0.20032 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.75000 0.25000 0.50000 1.00000
  H3 H 0.79826 0.07987 0.87813 1.00000
  H4 H 0.20174 0.92013 0.12187 1.00000
  H5 H 0.70174 0.57987 0.28160 1.00000
  H6 H 0.29826 0.42013 0.71840 1.00000
  H7 H 0.57987 0.29826 0.87813 1.00000
  H8 H 0.42013 0.70174 0.12187 1.00000
  H9 H 0.07987 0.20174 0.28160 1.00000
  H10 H 0.92013 0.79826 0.71840 1.00000
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