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SrScGe

Alexandria ALEX

Alex-ID: agm005693199 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
SrScGe
Alex-ID
agm005693199
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
166.88
ų
Cell a
4.5661
Å
Cell b
4.5661
Å
Cell c
8.0040
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrScGe
Sr
2.00 · 33.3%
Sc
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.5962
eV/atom
Corrected total energy
-28.8541
eV
Raw total energy
-28.8541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0544
eV
DOS at Fermi level
3.3037
Total magnetisation
1.9051
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

Sc5Ge3 Sr2Ge Sr

Computed at

2023-06-18 09:27:36.191890

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: agm005693199).

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 agm005693199
data_agm005693199
_cell_length_a     4.56609
_cell_length_b     4.56609
_cell_length_c     8.00403
_cell_angle_alpha  90.00224
_cell_angle_beta   90.00222
_cell_angle_gamma  90.00185
_cell_volume       166.87753
_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 0.25001 0.25001 0.35067 1.00000
  Sr2 Sr 0.74999 0.74999 0.64933 1.00000
  Sc1 Sc 0.74997 0.25003 1.00000 1.00000
  Sc2 Sc 0.25003 0.74997 0.00000 1.00000
  Ge1 Ge 0.75005 0.75005 0.21720 1.00000
  Ge2 Ge 0.24995 0.24995 0.78280 1.00000
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