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SrHo2Ge2O7F2

Alexandria ALEX

Alex-ID: agm010706288 · Space group: P-1 (#2)

Basic Information

Formula
SrHo2Ge2O7F2
Alex-ID
agm010706288
Elements
5
Sites
28
Space group
P-1 (#2)
Crystal system
triclinic
Volume
389.00
ų
Cell a
5.3272
Å
Cell b
6.8376
Å
Cell c
11.8970
Å
α angle
96.12
°
β angle
100.90
°
γ angle
111.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHo2Ge2O7F2
Sr
2.00 · 7.1%
Ho
4.00 · 14.3%
Ge
4.00 · 14.3%
O
14.00 · 50.0%
F
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-3.3080
eV/atom
Corrected total energy
-207.8831
eV
Raw total energy
-198.0510
eV

Electronic Structure

Indirect band gap
3.6957
eV
Direct band gap
3.6980
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E7_4_spg2

Decomposition

Ho2Ge2O7 SrF2

Computed at

2024-10-01 15:13:14.586187

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: agm010706288).

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 agm010706288
data_agm010706288
_cell_length_a     5.32725
_cell_length_b     6.83764
_cell_length_c     11.89702
_cell_angle_alpha  96.12428
_cell_angle_beta   100.90135
_cell_angle_gamma  111.33857
_cell_volume       389.00111
_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 0.56715 0.37829 0.73740 1.00000
  Sr2 Sr 0.43285 0.62171 0.26260 1.00000
  Ho1 Ho 0.32945 0.80210 0.86993 1.00000
  Ho2 Ho 0.67055 0.19790 0.13007 1.00000
  Ho3 Ho 0.19053 0.80391 0.54275 1.00000
  Ho4 Ho 0.80947 0.19609 0.45725 1.00000
  Ge1 Ge 0.78619 0.94633 0.71556 1.00000
  Ge2 Ge 0.21381 0.05367 0.28444 1.00000
  Ge3 Ge 0.14203 0.27167 0.94989 1.00000
  Ge4 Ge 0.85797 0.72833 0.05011 1.00000
  O1 O 0.79787 0.10072 0.85147 1.00000
  O2 O 0.20213 0.89928 0.14853 1.00000
  O3 O 0.35388 0.12246 0.96254 1.00000
  O4 O 0.64612 0.87754 0.03746 1.00000
  O5 O 0.08083 0.34027 0.08523 1.00000
  O6 O 0.91917 0.65973 0.91477 1.00000
  O7 O 0.27733 0.46014 0.86506 1.00000
  O8 O 0.72267 0.53986 0.13494 1.00000
  O9 O 0.47781 0.71543 0.70068 1.00000
  O10 O 0.52219 0.28457 0.29932 1.00000
  O11 O 0.65173 0.07150 0.61163 1.00000
  O12 O 0.34827 0.92850 0.38837 1.00000
  O13 O 0.09887 0.91709 0.71533 1.00000
  O14 O 0.90113 0.08291 0.28467 1.00000
  F1 F 0.79775 0.81171 0.44838 1.00000
  F2 F 0.20225 0.18829 0.55162 1.00000
  F3 F 0.13674 0.50852 0.41974 1.00000
  F4 F 0.86326 0.49148 0.58026 1.00000
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