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Sr2Cd(GeRu)4

Alexandria ALEX

Alex-ID: agm020066997 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sr2Cd(GeRu)4
Alex-ID
agm020066997
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
453.74
ų
Cell a
6.5988
Å
Cell b
6.5988
Å
Cell c
11.3237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Cd(GeRu)4
Sr
4.00 · 18.2%
Cd
2.00 · 9.1%
Ge
8.00 · 36.4%
Ru
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.3912
eV/atom
Corrected total energy
-128.3562
eV
Raw total energy
-128.3562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
13.2962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_17_spg63

Decomposition

SrCd11 Sr(GeRu)2 Ru Ge3Ru2

Computed at

2025-02-26 10:15:29

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: agm020066997).

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 agm020066997
data_agm020066997
_cell_length_a     6.59881
_cell_length_b     6.59881
_cell_length_c     11.32373
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.04211
_cell_volume       453.74453
_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 0.21779 0.78221 0.50000 1.00000
  Sr2 Sr 0.21779 0.78221 0.00000 1.00000
  Sr3 Sr 0.78221 0.21779 0.50000 1.00000
  Sr4 Sr 0.78221 0.21779 0.00000 1.00000
  Cd1 Cd 0.96488 0.96488 0.75000 1.00000
  Cd2 Cd 0.03512 0.03512 0.25000 1.00000
  Ge1 Ge 0.47837 0.84321 0.75000 1.00000
  Ge2 Ge 0.15679 0.52163 0.25000 1.00000
  Ge3 Ge 0.52163 0.15679 0.25000 1.00000
  Ge4 Ge 0.84321 0.47837 0.75000 1.00000
  Ge5 Ge 0.28000 0.28000 0.57732 1.00000
  Ge6 Ge 0.72000 0.72000 0.42268 1.00000
  Ge7 Ge 0.28000 0.28000 0.92268 1.00000
  Ge8 Ge 0.72000 0.72000 0.07732 1.00000
  Ru1 Ru 0.45733 0.19964 0.75000 1.00000
  Ru2 Ru 0.80036 0.54267 0.25000 1.00000
  Ru3 Ru 0.54267 0.80036 0.25000 1.00000
  Ru4 Ru 0.19964 0.45733 0.75000 1.00000
  Ru5 Ru 0.61543 0.61543 0.62208 1.00000
  Ru6 Ru 0.38457 0.38457 0.37792 1.00000
  Ru7 Ru 0.61543 0.61543 0.87792 1.00000
  Ru8 Ru 0.38457 0.38457 0.12208 1.00000
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