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Sr2HfGaGe2O9F

Alexandria ALEX

Alex-ID: agm010343215 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2HfGaGe2O9F
Alex-ID
agm010343215
Elements
6
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
220.61
ų
Cell a
5.7060
Å
Cell b
5.8345
Å
Cell c
7.5580
Å
α angle
105.61
°
β angle
102.72
°
γ angle
106.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2HfGaGe2O9F
Sr
2.00 · 12.5%
Hf
1.00 · 6.3%
Ga
1.00 · 6.3%
Ge
2.00 · 12.5%
O
9.00 · 56.3%
F
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-2.9764
eV/atom
Corrected total energy
-119.2629
eV
Raw total energy
-112.9423
eV

Electronic Structure

Indirect band gap
3.4719
eV
Direct band gap
3.5046
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E2F9_6_spg1

Decomposition

SrHfGeO5 SrGa2(GeO4)2 SrF2

Computed at

2024-07-12 23:01:46.513132

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: agm010343215).

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 agm010343215
data_agm010343215
_cell_length_a     5.70600
_cell_length_b     5.83446
_cell_length_c     7.55799
_cell_angle_alpha  105.61477
_cell_angle_beta   102.72063
_cell_angle_gamma  106.14654
_cell_volume       220.61459
_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 0.16236 0.83726 0.78394 1.00000
  Sr2 Sr 0.83778 0.16666 0.21287 1.00000
  Hf1 Hf 0.50483 0.49550 0.48564 1.00000
  Ga1 Ga 0.50390 0.49905 0.01398 1.00000
  Ge1 Ge 0.18182 0.80486 0.24334 1.00000
  Ge2 Ge 0.81610 0.19717 0.75682 1.00000
  O1 O 0.58385 0.19478 0.88036 1.00000
  O2 O 0.19590 0.61431 0.39252 1.00000
  O3 O 0.40923 0.80669 0.11288 1.00000
  O4 O 0.80837 0.38792 0.60890 1.00000
  O5 O 0.24659 0.12268 0.39824 1.00000
  O6 O 0.11851 0.26951 0.93065 1.00000
  O7 O 0.74821 0.87502 0.61098 1.00000
  O8 O 0.88058 0.73190 0.06626 1.00000
  O9 O 0.58289 0.43869 0.24644 1.00000
  F1 F 0.41908 0.55801 0.75618 1.00000
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