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Mg(MnH4)2

Alexandria ALEX

Alex-ID: agm006458121 · Space group: Immm (#71)

Basic Information

Formula
Mg(MnH4)2
Alex-ID
agm006458121
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
60.25
ų
Cell a
2.8278
Å
Cell b
4.9894
Å
Cell c
5.1436
Å
α angle
119.01
°
β angle
105.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(MnH4)2
H
8.00 · 72.7%
Mg
1.00 · 9.1%
Mn
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3114
eV/atom
Formation energy
0.1560
eV/atom
Corrected total energy
-44.1359
eV
Raw total energy
-44.1359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
4.7931
Total magnetisation
1.6366
μB

Additional Information

Prototype ID

AB2C8_1784_spg12

Decomposition

MgH6 MnH2 Mg3MnH7

Computed at

2023-12-26 18:27:01

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: agm006458121).

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 agm006458121
data_agm006458121
_cell_length_a     2.82779
_cell_length_b     4.98939
_cell_length_c     5.14358
_cell_angle_alpha  119.01343
_cell_angle_beta   105.95517
_cell_angle_gamma  90.00000
_cell_volume       60.24654
_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
  H1 H 0.66057 0.86809 0.32115 1.00000
  H2 H 0.33941 0.54694 0.67882 1.00000
  H3 H 0.18639 0.18638 0.37279 1.00000
  H4 H 1.00000 0.33680 1.00000 1.00000
  H5 H 0.81361 0.81362 0.62721 1.00000
  H6 H 0.66059 0.45306 0.32118 1.00000
  H7 H 0.33943 0.13191 0.67885 1.00000
  H8 H 0.00000 0.66320 0.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.18901 0.68901 0.37801 1.00000
  Mn2 Mn 0.81099 0.31099 0.62199 1.00000
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