Navigation

HEAS Data Platform · Materials Science Database

Zn2MoF8

Alexandria ALEX

Alex-ID: agm005997165 · Space group: C2/m (#12)

Basic Information

Formula
Zn2MoF8
Alex-ID
agm005997165
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.43
ų
Cell a
4.0402
Å
Cell b
6.2963
Å
Cell c
6.5841
Å
α angle
118.33
°
β angle
90.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2MoF8
Zn
2.00 · 18.2%
Mo
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-2.6028
eV/atom
Corrected total energy
-53.3824
eV
Raw total energy
-49.8514
eV

Electronic Structure

Indirect band gap
2.3142
eV
Direct band gap
2.3209
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

ZnMoF6 ZnF2

Computed at

2023-10-17 17:38:25.205808

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: agm005997165).

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 agm005997165
data_agm005997165
_cell_length_a     4.04022
_cell_length_b     6.29633
_cell_length_c     6.58409
_cell_angle_alpha  118.32959
_cell_angle_beta   90.41482
_cell_angle_gamma  89.99605
_cell_volume       147.42514
_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 0.24694 0.32708 0.65146 1.00000
  Zn2 Zn 0.75306 0.67292 0.34852 1.00000
  Mo1 Mo 0.00000 0.00000 0.99999 1.00000
  F1 F 0.25423 0.67285 0.35034 1.00000
  F2 F 0.74577 0.32715 0.64963 1.00000
  F3 F 0.74671 0.84322 0.15125 1.00000
  F4 F 0.24631 0.15263 0.30611 1.00000
  F5 F 0.25328 0.69306 0.85066 1.00000
  F6 F 0.25328 0.15678 0.84874 1.00000
  F7 F 0.75369 0.84736 0.69387 1.00000
  F8 F 0.74672 0.30694 0.14933 1.00000
Get direct link