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Mn2ZnH8S

Alexandria ALEX

Alex-ID: agm007444192 · Space group: C2/m (#12)

Basic Information

Formula
Mn2ZnH8S
Alex-ID
agm007444192
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.03
ų
Cell a
2.8322
Å
Cell b
4.9665
Å
Cell c
6.6900
Å
α angle
80.83
°
β angle
90.21
°
γ angle
73.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2ZnH8S
Mn
2.00 · 16.7%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2997
eV/atom
Formation energy
0.0642
eV/atom
Corrected total energy
-48.8919
eV
Raw total energy
-48.2285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
3.7579
Total magnetisation
4.7331
μB

Additional Information

Prototype ID

ABC2D8_304_spg12

Decomposition

MnH2 ZnS H2

Computed at

2024-02-08 02:27:59

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: agm007444192).

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 agm007444192
data_agm007444192
_cell_length_a     2.83224
_cell_length_b     4.96645
_cell_length_c     6.68999
_cell_angle_alpha  80.83131
_cell_angle_beta   90.21287
_cell_angle_gamma  73.64754
_cell_volume       89.02512
_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 0.68564 0.62577 0.16048 1.00000
  Mn2 Mn 0.31436 0.37423 0.83952 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.28847 0.42394 0.09619 1.00000
  H2 H 0.59233 0.81786 0.36116 1.00000
  H3 H 0.83099 0.33377 0.33879 1.00000
  H4 H 0.71153 0.57606 0.90381 1.00000
  H5 H 0.16901 0.66623 0.66121 1.00000
  H6 H 0.40767 0.18214 0.63884 1.00000
  H7 H 0.78983 0.41855 0.69279 1.00000
  H8 H 0.21017 0.58145 0.30721 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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