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Mn8ZnH4

Alexandria ALEX

Alex-ID: agm097608800 · Space group: Pm (#6)

Basic Information

Formula
Mn8ZnH4
Alex-ID
agm097608800
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
110.94
ų
Cell a
2.5946
Å
Cell b
6.9835
Å
Cell c
6.9882
Å
α angle
61.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn8ZnH4
Mn
8.00 · 61.5%
Zn
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
0.0132
eV/atom
Corrected total energy
-87.4223
eV
Raw total energy
-87.4223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
9.2586
Total magnetisation
0.2031
μB

Additional Information

Prototype ID

AB4C8_1992_spg8

Decomposition

Mn2H MnZn3 Mn4H3

Computed at

2025-06-15 15:43:12

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: agm097608800).

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 agm097608800
data_agm097608800
_cell_length_a     2.59458
_cell_length_b     6.98351
_cell_length_c     6.98818
_cell_angle_alpha  61.18246
_cell_angle_beta   90.00153
_cell_angle_gamma  89.99872
_cell_volume       110.93971
_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
  Mn1 Mn 0.69221 0.47939 0.11577 1.00000
  Mn2 Mn 0.19212 0.78850 0.12597 1.00000
  Mn3 Mn 0.19233 0.54124 0.73152 1.00000
  Mn4 Mn 0.19224 0.15647 0.48893 1.00000
  Mn5 Mn 0.69217 0.84520 0.41974 1.00000
  Mn6 Mn 0.69223 0.49845 0.42791 1.00000
  Mn7 Mn 0.69230 0.16984 0.80727 1.00000
  Mn8 Mn 0.69226 0.81676 0.79673 1.00000
  Zn1 Zn 0.19226 0.15571 0.13036 1.00000
  H1 H 0.19247 0.97522 0.83675 1.00000
  H2 H 0.69250 0.38446 0.89634 1.00000
  H3 H 0.19249 0.34491 0.62070 1.00000
  H4 H 0.19241 0.84385 0.60202 1.00000
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