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Mg2MnZnH8

Alexandria ALEX

Alex-ID: agm007248186 · Space group: P1 (#1)

Basic Information

Formula
Mg2MnZnH8
Alex-ID
agm007248186
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
119.69
ų
Cell a
4.5986
Å
Cell b
4.6927
Å
Cell c
6.8782
Å
α angle
108.74
°
β angle
91.08
°
γ angle
119.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2MnZnH8
Mg
2.00 · 16.7%
Mn
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.1558
eV/atom
Corrected total energy
-41.4240
eV
Raw total energy
-41.4240
eV

Electronic Structure

Indirect band gap
0.1990
eV
Direct band gap
0.3542
eV
DOS at Fermi level
0.7778
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_1366_spg5

Decomposition

MgH6 MnZn2H5 Mg3MnH7 ZnH2

Computed at

2024-02-08 01:43:24

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: agm007248186).

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 agm007248186
data_agm007248186
_cell_length_a     4.59857
_cell_length_b     4.69267
_cell_length_c     6.87820
_cell_angle_alpha  108.73588
_cell_angle_beta   91.07702
_cell_angle_gamma  119.35600
_cell_volume       119.68762
_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 0.27856 0.56260 0.37400 1.00000
  Mg2 Mg 0.68249 0.35652 0.61516 1.00000
  Mn1 Mn 0.99651 0.99405 0.52129 1.00000
  Zn1 Zn 0.01699 0.02743 0.89754 1.00000
  H1 H 0.19762 0.40942 0.07725 1.00000
  H2 H 0.71490 0.95917 0.66832 1.00000
  H3 H 0.26057 0.98692 0.68075 1.00000
  H4 H 0.83389 0.64746 0.92014 1.00000
  H5 H 0.25839 0.04285 0.36366 1.00000
  H6 H 0.76683 0.02677 0.35845 1.00000
  H7 H 0.20199 0.42207 0.63112 1.00000
  H8 H 0.79126 0.56474 0.39231 1.00000
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