Navigation

HEAS Data Platform · Materials Science Database

SmGe2F6

Alexandria ALEX

Alex-ID: agm097907430 · Space group: P1 (#1)

Basic Information

Formula
SmGe2F6
Alex-ID
agm097907430
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
176.23
ų
Cell a
4.5006
Å
Cell b
4.4513
Å
Cell c
10.2490
Å
α angle
78.55
°
β angle
61.15
°
γ angle
85.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGe2F6
Sm
1.00 · 11.1%
Ge
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1664
eV/atom
Formation energy
-3.0232
eV/atom
Corrected total energy
-49.6900
eV
Raw total energy
-49.6900
eV

Electronic Structure

Indirect band gap
0.5139
eV
Direct band gap
0.8244
eV
DOS at Fermi level
-0.1182
Total magnetisation
1.0011
μB

Additional Information

Prototype ID

AB2C6_2583_spg12

Decomposition

GeF2 Ge SmF3

Computed at

2025-04-08 13:40:22

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: agm097907430).

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 agm097907430
data_agm097907430
_cell_length_a     4.50056
_cell_length_b     4.45132
_cell_length_c     10.24903
_cell_angle_alpha  78.54919
_cell_angle_beta   61.14593
_cell_angle_gamma  85.32151
_cell_volume       176.22897
_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
  Sm1 Sm 0.47138 0.54388 0.29641 1.00000
  Ge1 Ge 0.20590 0.62230 0.85270 1.00000
  Ge2 Ge 0.97840 0.97173 0.66660 1.00000
  F1 F 0.78622 0.63529 0.02960 1.00000
  F2 F 0.05609 0.69718 0.52899 1.00000
  F3 F 0.99430 0.55357 0.27421 1.00000
  F4 F 0.09936 0.23816 0.84010 1.00000
  F5 F 0.51090 0.06413 0.24260 1.00000
  F6 F 0.39744 0.17375 0.51879 1.00000
Get direct link