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SrGeF7

Alexandria ALEX

Alex-ID: agm024168824 · Space group: P2_1/m (#11)

Basic Information

Formula
SrGeF7
Alex-ID
agm024168824
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
299.34
ų
Cell a
6.0363
Å
Cell b
6.1272
Å
Cell c
8.1951
Å
α angle
90.00
°
β angle
99.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGeF7
Sr
2.00 · 11.1%
Ge
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-3.0305
eV/atom
Corrected total energy
-87.0505
eV
Raw total energy
-87.0505
eV

Electronic Structure

Indirect band gap
1.0241
eV
Direct band gap
1.0241
eV
DOS at Fermi level
-0.0934
Total magnetisation
2.1354
μB

Additional Information

Prototype ID

ABC7_218_spg18

Decomposition

SrGeF6 Sr4F31 GeF4

Computed at

2025-01-22 12:02:57

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: agm024168824).

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 agm024168824
data_agm024168824
_cell_length_a     6.03634
_cell_length_b     6.12717
_cell_length_c     8.19511
_cell_angle_alpha  90.00000
_cell_angle_beta   99.03585
_cell_angle_gamma  90.00000
_cell_volume       299.34004
_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
  Sr1 Sr 0.78651 0.25000 0.28495 1.00000
  Sr2 Sr 0.21349 0.75000 0.71505 1.00000
  Ge1 Ge 0.30904 0.75000 0.23552 1.00000
  Ge2 Ge 0.69096 0.25000 0.76448 1.00000
  F1 F 0.50661 0.53637 0.20817 1.00000
  F2 F 0.00000 0.00000 0.50000 1.00000
  F3 F 0.50661 0.96363 0.20817 1.00000
  F4 F 0.00000 0.50000 0.50000 1.00000
  F5 F 0.80039 0.25000 0.98385 1.00000
  F6 F 0.91003 0.46358 0.74546 1.00000
  F7 F 0.08997 0.53642 0.25454 1.00000
  F8 F 0.49339 0.03637 0.79183 1.00000
  F9 F 0.91003 0.03642 0.74546 1.00000
  F10 F 0.39194 0.75000 0.45623 1.00000
  F11 F 0.19961 0.75000 0.01615 1.00000
  F12 F 0.08997 0.96358 0.25454 1.00000
  F13 F 0.49339 0.46363 0.79183 1.00000
  F14 F 0.60806 0.25000 0.54377 1.00000
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