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ZnMo2H7

Alexandria ALEX

Alex-ID: agm006200764 · Space group: C2 (#5)

Basic Information

Formula
ZnMo2H7
Alex-ID
agm006200764
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
74.10
ų
Cell a
3.2049
Å
Cell b
3.2047
Å
Cell c
7.4635
Å
α angle
100.49
°
β angle
100.40
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnMo2H7
Zn
1.00 · 10.0%
Mo
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1301
eV/atom
Formation energy
0.0822
eV/atom
Corrected total energy
-44.7967
eV
Raw total energy
-44.7967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_584_spg12

Decomposition

Mo2H3 H2 ZnH2

Computed at

2024-02-06 13:26:07

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: agm006200764).

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 agm006200764
data_agm006200764
_cell_length_a     3.20487
_cell_length_b     3.20471
_cell_length_c     7.46355
_cell_angle_alpha  100.48745
_cell_angle_beta   100.39529
_cell_angle_gamma  89.87332
_cell_volume       74.10093
_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
  Zn1 Zn 0.94767 0.05294 0.99998 1.00000
  Mo1 Mo 0.74797 0.86457 0.64446 1.00000
  Mo2 Mo 0.13604 0.25149 0.35546 1.00000
  H1 H 0.70187 0.29811 0.49999 1.00000
  H2 H 0.16380 0.68496 0.20765 1.00000
  H3 H 0.59869 0.20108 0.20535 1.00000
  H4 H 0.31367 0.83733 0.79228 1.00000
  H5 H 0.84927 0.75578 0.38562 1.00000
  H6 H 0.24370 0.15137 0.61446 1.00000
  H7 H 0.79733 0.40235 0.79475 1.00000
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