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Mn2Zn5H12

Alexandria ALEX

Alex-ID: agm006389733 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Zn5H12
Alex-ID
agm006389733
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.09
ų
Cell a
5.2326
Å
Cell b
5.2326
Å
Cell c
7.2925
Å
α angle
99.46
°
β angle
99.46
°
γ angle
59.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Zn5H12
Mn
2.00 · 10.5%
Zn
5.00 · 26.3%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2065
eV/atom
Formation energy
0.1412
eV/atom
Corrected total energy
-60.9235
eV
Raw total energy
-60.9235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
3.0650
Total magnetisation
2.3315
μB

Additional Information

Prototype ID

A2B5C12_918_spg12

Decomposition

MnZn2H5 ZnH2

Computed at

2024-01-28 19:58:20.465455

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: agm006389733).

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 agm006389733
data_agm006389733
_cell_length_a     5.23265
_cell_length_b     5.23265
_cell_length_c     7.29252
_cell_angle_alpha  99.45905
_cell_angle_beta   99.45905
_cell_angle_gamma  59.59048
_cell_volume       169.08835
_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 0.25120 0.74996 0.00004 1.00000
  Mn2 Mn 0.74996 0.25120 0.00004 1.00000
  Zn1 Zn 0.60870 0.60870 0.33057 1.00000
  Zn2 Zn 0.77233 0.77233 0.07836 1.00000
  Zn3 Zn 0.99944 0.99944 0.49935 1.00000
  Zn4 Zn 0.22882 0.22882 0.92218 1.00000
  Zn5 Zn 0.39261 0.39261 0.67004 1.00000
  H1 H 0.89793 0.89793 0.88648 1.00000
  H2 H 0.85367 0.29908 0.81228 1.00000
  H3 H 0.29908 0.85367 0.81228 1.00000
  H4 H 0.88703 0.37242 0.47808 1.00000
  H5 H 0.37242 0.88703 0.47808 1.00000
  H6 H 0.42656 0.42656 0.09127 1.00000
  H7 H 0.57514 0.57514 0.90946 1.00000
  H8 H 0.11278 0.62666 0.52201 1.00000
  H9 H 0.62666 0.11278 0.52201 1.00000
  H10 H 0.14725 0.70159 0.18764 1.00000
  H11 H 0.70159 0.14725 0.18764 1.00000
  H12 H 0.10311 0.10311 0.11380 1.00000
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