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MgMn2ZnH8

Alexandria ALEX

Alex-ID: agm007465201 · Space group: C2/m (#12)

Basic Information

Formula
MgMn2ZnH8
Alex-ID
agm007465201
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.59
ų
Cell a
5.0928
Å
Cell b
5.0928
Å
Cell c
7.4703
Å
α angle
60.85
°
β angle
60.85
°
γ angle
32.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn2ZnH8
Mg
1.00 · 8.3%
Mn
2.00 · 16.7%
Zn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.0660
eV/atom
Corrected total energy
-47.9221
eV
Raw total energy
-47.9221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
3.3458
Total magnetisation
2.7951
μB

Additional Information

Prototype ID

ABC2D8_1319_spg12

Decomposition

MgH6 MnZn2H5 MnH2 Mg3MnH7

Computed at

2024-02-09 09:23:38

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: agm007465201).

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 agm007465201
data_agm007465201
_cell_length_a     5.09278
_cell_length_b     5.09278
_cell_length_c     7.47034
_cell_angle_alpha  60.84506
_cell_angle_beta   60.84506
_cell_angle_gamma  32.45355
_cell_volume       89.59414
_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 0.91668 0.08332 0.00000 1.00000
  Mn1 Mn 0.12046 0.28710 0.18175 1.00000
  Mn2 Mn 0.71290 0.87954 0.81825 1.00000
  Zn1 Zn 0.41669 0.58331 0.50000 1.00000
  H1 H 0.90373 0.07036 0.72661 1.00000
  H2 H 0.57760 0.74423 0.08195 1.00000
  H3 H 0.92964 0.09627 0.27339 1.00000
  H4 H 0.25577 0.42240 0.91805 1.00000
  H5 H 0.62663 0.79326 0.31672 1.00000
  H6 H 0.54941 0.71604 0.80561 1.00000
  H7 H 0.28396 0.45059 0.19439 1.00000
  H8 H 0.20674 0.37337 0.68328 1.00000
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