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MgH2

Alexandria ALEX

Alex-ID: agm071316183 · Space group: P1 (#1)

Basic Information

Formula
MgH2
Alex-ID
agm071316183
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.69
ų
Cell a
3.4263
Å
Cell b
5.5059
Å
Cell c
8.2098
Å
α angle
114.72
°
β angle
90.33
°
γ angle
89.65
°

Composition

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

Energy & Stability

Energy above hull
0.2003
eV/atom
Formation energy
-0.0778
eV/atom
Corrected total energy
-33.2304
eV
Raw total energy
-33.2304
eV

Electronic Structure

Indirect band gap
1.0772
eV
Direct band gap
1.3697
eV
DOS at Fermi level
-0.0045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9615_spg1

Decomposition

MgH2

Computed at

2025-05-28 00:17:14

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: agm071316183).

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 agm071316183
data_agm071316183
_cell_length_a     3.42633
_cell_length_b     5.50593
_cell_length_c     8.20977
_cell_angle_alpha  114.71723
_cell_angle_beta   90.33144
_cell_angle_gamma  89.65105
_cell_volume       140.68551
_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 0.83036 0.96796 0.07770 1.00000
  Mg2 Mg 0.83394 0.64718 0.36024 1.00000
  Mg3 Mg 0.83155 0.37293 0.73538 1.00000
  Mg4 Mg 0.33198 0.85895 0.71618 1.00000
  H1 H 0.38419 0.08957 0.43206 1.00000
  H2 H 0.33024 0.97962 0.98912 1.00000
  H3 H 0.33517 0.66317 0.45234 1.00000
  H4 H 0.83128 0.69880 0.15191 1.00000
  H5 H 0.33276 0.26344 0.81726 1.00000
  H6 H 0.26554 0.17373 0.39575 1.00000
  H7 H 0.83001 0.98664 0.59392 1.00000
  H8 H 0.85090 0.28532 0.26752 1.00000
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