Navigation

HEAS Data Platform · Materials Science Database

Zr2MoH6

Alexandria ALEX

Alex-ID: agm006495136 · Space group: P2_1/c (#14)

Basic Information

Formula
Zr2MoH6
Alex-ID
agm006495136
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
149.88
ų
Cell a
3.2629
Å
Cell b
4.8708
Å
Cell c
10.8334
Å
α angle
60.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2MoH6
Zr
4.00 · 22.2%
Mo
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.3270
eV/atom
Corrected total energy
-100.6175
eV
Raw total energy
-100.6175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
4.9118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_420_spg14

Decomposition

Zr2MoH6

Computed at

2024-02-28 21:38:42.039347

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: agm006495136).

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 agm006495136
data_agm006495136
_cell_length_a     3.26291
_cell_length_b     4.87084
_cell_length_c     10.83339
_cell_angle_alpha  60.51870
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.88228
_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
  Zr1 Zr 0.15616 0.83946 0.15536 1.00000
  Zr2 Zr 0.65616 0.16054 0.34464 1.00000
  Zr3 Zr 0.34384 0.83946 0.65536 1.00000
  Zr4 Zr 0.84384 0.16054 0.84464 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.50000 1.00000
  H1 H 0.28517 0.40039 0.67381 1.00000
  H2 H 0.16450 0.88312 0.33999 1.00000
  H3 H 0.31514 0.19985 0.95498 1.00000
  H4 H 0.81514 0.80015 0.54502 1.00000
  H5 H 0.66450 0.11688 0.16001 1.00000
  H6 H 0.78517 0.59961 0.82619 1.00000
  H7 H 0.71483 0.59961 0.32619 1.00000
  H8 H 0.83550 0.11688 0.66001 1.00000
  H9 H 0.68486 0.80015 0.04502 1.00000
  H10 H 0.18486 0.19985 0.45498 1.00000
  H11 H 0.33550 0.88312 0.83999 1.00000
  H12 H 0.21483 0.40039 0.17381 1.00000
Get direct link