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SrGeO4

Alexandria ALEX

Alex-ID: agm005508726 · Space group: I-42d (#122)

Basic Information

Formula
SrGeO4
Alex-ID
agm005508726
Elements
3
Sites
12
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
177.87
ų
Cell a
6.1372
Å
Cell b
6.1372
Å
Cell c
6.1372
Å
α angle
108.75
°
β angle
108.75
°
γ angle
110.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGeO4
Sr
2.00 · 16.7%
Ge
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3606
eV/atom
Formation energy
-2.0097
eV/atom
Corrected total energy
-76.3955
eV
Raw total energy
-70.7772
eV

Electronic Structure

Indirect band gap
0.7623
eV
Direct band gap
0.8944
eV
DOS at Fermi level
-0.1792
Total magnetisation
4.0643
μB

Additional Information

Prototype ID

ABC4_19_spg141

Decomposition

SrO12 SrGe4O9 SrGeO3

Computed at

2023-04-22 20:56:37

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: agm005508726).

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 agm005508726
data_agm005508726
_cell_length_a     6.13725
_cell_length_b     6.13725
_cell_length_c     6.13725
_cell_angle_alpha  108.75444
_cell_angle_beta   108.75444
_cell_angle_gamma  110.91450
_cell_volume       177.86566
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  O1 O 0.73997 0.66909 0.73777 1.00000
  O2 O 0.93132 0.00221 0.26223 1.00000
  O3 O 0.33091 0.06868 0.07088 1.00000
  O4 O 0.31868 0.08091 0.57088 1.00000
  O5 O 0.99779 0.26003 0.92912 1.00000
  O6 O 0.51003 0.74779 0.42912 1.00000
  O7 O 0.25221 0.68132 0.76223 1.00000
  O8 O 0.91909 0.48997 0.23777 1.00000
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