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ZnMoH6

Alexandria ALEX

Alex-ID: agm079477173 · Space group: P1 (#1)

Basic Information

Formula
ZnMoH6
Alex-ID
agm079477173
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
60.24
ų
Cell a
3.5560
Å
Cell b
3.5127
Å
Cell c
5.5713
Å
α angle
69.25
°
β angle
69.30
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnMoH6
Zn
1.00 · 12.5%
Mo
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
0.0682
eV/atom
Corrected total energy
-31.0021
eV
Raw total energy
-31.0021
eV

Electronic Structure

Indirect band gap
0.6511
eV
Direct band gap
0.8493
eV
DOS at Fermi level
-0.0100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2205_spg1

Decomposition

Mo2H3 H2 ZnH2

Computed at

2025-06-26 13:38:11

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: agm079477173).

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 agm079477173
data_agm079477173
_cell_length_a     3.55603
_cell_length_b     3.51268
_cell_length_c     5.57129
_cell_angle_alpha  69.24717
_cell_angle_beta   69.30437
_cell_angle_gamma  90.05362
_cell_volume       60.24117
_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 0.02998 0.89432 0.10118 1.00000
  Mo1 Mo 0.73398 0.60424 0.81824 1.00000
  H1 H 0.86704 0.72992 0.44972 1.00000
  H2 H 0.09817 0.00557 0.61304 1.00000
  H3 H 0.41459 0.56615 0.15022 1.00000
  H4 H 0.26935 0.53045 0.72744 1.00000
  H5 H 0.71968 0.29367 0.14643 1.00000
  H6 H 0.61722 0.12568 0.74372 1.00000
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