Navigation

HEAS Data Platform · Materials Science Database

MgGe2F6

Alexandria ALEX

Alex-ID: agm097992282 · Space group: P1 (#1)

Basic Information

Formula
MgGe2F6
Alex-ID
agm097992282
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
135.09
ų
Cell a
4.0098
Å
Cell b
4.1736
Å
Cell c
8.1065
Å
α angle
90.98
°
β angle
90.07
°
γ angle
95.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGe2F6
Mg
1.00 · 11.1%
Ge
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-2.8187
eV/atom
Corrected total energy
-44.7210
eV
Raw total energy
-44.7210
eV

Electronic Structure

Indirect band gap
3.7872
eV
Direct band gap
4.0354
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

MgGe2F6

Computed at

2025-04-06 22:05:25

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: agm097992282).

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 agm097992282
data_agm097992282
_cell_length_a     4.00981
_cell_length_b     4.17357
_cell_length_c     8.10650
_cell_angle_alpha  90.97802
_cell_angle_beta   90.06811
_cell_angle_gamma  95.19470
_cell_volume       135.08685
_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 0.49163 0.53242 0.74404 1.00000
  Ge1 Ge 0.15661 0.81344 0.10512 1.00000
  Ge2 Ge 0.80191 0.13355 0.47052 1.00000
  F1 F 0.48426 0.56904 0.98826 1.00000
  F2 F 0.53506 0.48295 0.49533 1.00000
  F3 F 0.51554 0.01642 0.69229 1.00000
  F4 F 0.49658 0.97367 0.27824 1.00000
  F5 F 0.99444 0.50798 0.73599 1.00000
  F6 F 0.02397 0.47053 0.24019 1.00000
Get direct link