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MgH6F8

Alexandria ALEX

Alex-ID: agm072901775 · Space group: P-1 (#2)

Basic Information

Formula
MgH6F8
Alex-ID
agm072901775
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.10
ų
Cell a
4.8251
Å
Cell b
5.0706
Å
Cell c
7.1141
Å
α angle
73.58
°
β angle
79.15
°
γ angle
81.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH6F8
Mg
1.00 · 6.7%
H
6.00 · 40.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-2.2448
eV/atom
Corrected total energy
-66.0689
eV
Raw total energy
-66.0689
eV

Electronic Structure

Indirect band gap
6.6976
eV
Direct band gap
6.6976
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1036
μB

Additional Information

Prototype ID

AB6C8_610_spg2

Decomposition

HF MgF2

Computed at

2024-10-06 09:29:31.595935

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: agm072901775).

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 agm072901775
data_agm072901775
_cell_length_a     4.82507
_cell_length_b     5.07057
_cell_length_c     7.11406
_cell_angle_alpha  73.57712
_cell_angle_beta   79.15074
_cell_angle_gamma  81.37043
_cell_volume       163.09787
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.24441 0.52825 0.84855 1.00000
  H2 H 0.54934 0.16404 0.79466 1.00000
  H3 H 0.22999 0.34465 0.55830 1.00000
  H4 H 0.75560 0.47175 0.15145 1.00000
  H5 H 0.45066 0.83596 0.20534 1.00000
  H6 H 0.77001 0.65535 0.44170 1.00000
  F1 F 0.26035 0.27872 0.80797 1.00000
  F2 F 0.73965 0.72128 0.19203 1.00000
  F3 F 0.25960 0.36216 0.41922 1.00000
  F4 F 0.23603 0.70492 0.89116 1.00000
  F5 F 0.74342 0.06227 0.79941 1.00000
  F6 F 0.74040 0.63784 0.58078 1.00000
  F7 F 0.76397 0.29508 0.10884 1.00000
  F8 F 0.25658 0.93773 0.20059 1.00000
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