Navigation

HEAS Data Platform · Materials Science Database

Sr2Sc2Ge2O

Alexandria ALEX

Alex-ID: agm004539728 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sr2Sc2Ge2O
Alex-ID
agm004539728
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.63
ų
Cell a
4.4154
Å
Cell b
4.4154
Å
Cell c
8.8106
Å
α angle
104.51
°
β angle
104.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sc2Ge2O
Sr
2.00 · 28.6%
Sc
2.00 · 28.6%
Ge
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5317
eV/atom
Corrected total energy
-40.9570
eV
Raw total energy
-40.2547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
0.7846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Sr2Sc2Ge2O

Computed at

2022-06-22 23:50:10.907438

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: agm004539728).

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 agm004539728
data_agm004539728
_cell_length_a     4.41543
_cell_length_b     4.41543
_cell_length_c     8.81063
_cell_angle_alpha  104.51148
_cell_angle_beta   104.51148
_cell_angle_gamma  90.00000
_cell_volume       160.62559
_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 0.17020 0.17020 0.34041 1.00000
  Sr2 Sr 0.82980 0.82980 0.65959 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.38254 0.38254 0.76508 1.00000
  Ge2 Ge 0.61746 0.61746 0.23492 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
Get direct link