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Sr6CdGe2

Alexandria ALEX

Alex-ID: agm005694098 · Space group: Immm (#71)

Basic Information

Formula
Sr6CdGe2
Alex-ID
agm005694098
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
677.63
ų
Cell a
9.5933
Å
Cell b
9.5933
Å
Cell c
9.5933
Å
α angle
105.86
°
β angle
111.27
°
γ angle
111.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6CdGe2
Sr
12.00 · 66.7%
Cd
2.00 · 11.1%
Ge
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.3621
eV/atom
Corrected total energy
-47.1080
eV
Raw total energy
-47.1080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.6930
Total magnetisation
1.6591
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Sr2Cd Sr2Ge

Computed at

2023-07-07 07:01:16.087877

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: agm005694098).

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 agm005694098
data_agm005694098
_cell_length_a     9.59325
_cell_length_b     9.59325
_cell_length_c     9.59325
_cell_angle_alpha  105.86136
_cell_angle_beta   111.27408
_cell_angle_gamma  111.33743
_cell_volume       677.62738
_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 0.45818 0.28027 0.17792 1.00000
  Sr2 Sr 0.54182 0.71973 0.82208 1.00000
  Sr3 Sr 0.89765 0.71973 0.17792 1.00000
  Sr4 Sr 0.10235 0.28027 0.82208 1.00000
  Sr5 Sr 0.19648 0.75765 0.95414 1.00000
  Sr6 Sr 0.80352 0.24235 0.04586 1.00000
  Sr7 Sr 0.80352 0.75765 0.56117 1.00000
  Sr8 Sr 0.19648 0.24235 0.43883 1.00000
  Sr9 Sr 0.31715 0.98721 0.67006 1.00000
  Sr10 Sr 0.68285 0.01279 0.32994 1.00000
  Sr11 Sr 0.68285 0.35291 0.67006 1.00000
  Sr12 Sr 0.31715 0.64709 0.32994 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.38706 0.88706 1.00000
  Ge2 Ge 0.50000 0.61294 0.11294 1.00000
  Ge3 Ge 0.34417 1.00000 0.34417 1.00000
  Ge4 Ge 0.65583 0.00000 0.65583 1.00000
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