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Sr7Ge3

Alexandria ALEX

Alex-ID: agm007808053 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Sr7Ge3
Alex-ID
agm007808053
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
771.19
ų
Cell a
11.1521
Å
Cell b
11.1521
Å
Cell c
7.1600
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7Ge3
Sr
14.00 · 70.0%
Ge
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.4344
eV/atom
Corrected total energy
-60.0460
eV
Raw total energy
-60.0460
eV

Electronic Structure

Indirect band gap
0.2500
eV
Direct band gap
0.3049
eV
DOS at Fermi level
0.7100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_58_spg194

Decomposition

Sr2Ge Sr

Computed at

2024-05-09 17:05:19.458883

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: agm007808053).

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 agm007808053
data_agm007808053
_cell_length_a     11.15214
_cell_length_b     11.15214
_cell_length_c     7.15997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       771.18504
_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 0.66667 0.33333 0.82123 1.00000
  Sr2 Sr 0.33333 0.66667 0.32123 1.00000
  Sr3 Sr 0.86954 0.13046 0.06875 1.00000
  Sr4 Sr 0.86954 0.73908 0.06875 1.00000
  Sr5 Sr 0.26092 0.13046 0.06875 1.00000
  Sr6 Sr 0.13046 0.86954 0.56875 1.00000
  Sr7 Sr 0.13046 0.26092 0.56875 1.00000
  Sr8 Sr 0.73908 0.86954 0.56875 1.00000
  Sr9 Sr 0.45948 0.54052 0.88322 1.00000
  Sr10 Sr 0.45948 0.91896 0.88322 1.00000
  Sr11 Sr 0.08104 0.54052 0.88322 1.00000
  Sr12 Sr 0.54052 0.45948 0.38322 1.00000
  Sr13 Sr 0.54052 0.08104 0.38322 1.00000
  Sr14 Sr 0.91896 0.45948 0.38322 1.00000
  Ge1 Ge 0.18391 0.81609 0.13828 1.00000
  Ge2 Ge 0.18391 0.36782 0.13828 1.00000
  Ge3 Ge 0.63218 0.81609 0.13828 1.00000
  Ge4 Ge 0.81609 0.18391 0.63828 1.00000
  Ge5 Ge 0.81609 0.63218 0.63828 1.00000
  Ge6 Ge 0.36782 0.18391 0.63828 1.00000
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