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Mg(Mn2H)4

Alexandria ALEX

Alex-ID: agm097540922 · Space group: Pm (#6)

Basic Information

Formula
Mg(Mn2H)4
Alex-ID
agm097540922
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
116.94
ų
Cell a
2.6216
Å
Cell b
7.2796
Å
Cell c
7.1299
Å
α angle
59.25
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Mn2H)4
Mg
1.00 · 7.7%
Mn
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2019
eV/atom
Formation energy
0.0682
eV/atom
Corrected total energy
-87.0231
eV
Raw total energy
-87.0231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
11.8892
Total magnetisation
0.7813
μB

Additional Information

Prototype ID

AB4C8_1666_spg8

Decomposition

Mn2H Mg3MnH7 Mn

Computed at

2025-06-15 15:41:40

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: agm097540922).

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 agm097540922
data_agm097540922
_cell_length_a     2.62160
_cell_length_b     7.27961
_cell_length_c     7.12986
_cell_angle_alpha  59.25329
_cell_angle_beta   89.99583
_cell_angle_gamma  89.98980
_cell_volume       116.94157
_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 0.30675 0.02861 0.00629 1.00000
  Mn1 Mn 0.30799 0.08234 0.34127 1.00000
  Mn2 Mn 0.30775 0.63578 0.04572 1.00000
  Mn3 Mn 0.30783 0.69364 0.66116 1.00000
  Mn4 Mn 0.30803 0.35281 0.62519 1.00000
  Mn5 Mn 0.80781 0.67751 0.36156 1.00000
  Mn6 Mn 0.80779 0.35058 0.34459 1.00000
  Mn7 Mn 0.80772 0.37762 0.97837 1.00000
  Mn8 Mn 0.80776 0.99141 0.67519 1.00000
  H1 H 0.80752 0.78009 0.08222 1.00000
  H2 H 0.80768 0.69362 0.83503 1.00000
  H3 H 0.80770 0.50899 0.67086 1.00000
  H4 H 0.30767 0.82701 0.37255 1.00000
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