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Sr2Ca(NiGe)2

Alexandria ALEX

Alex-ID: agm023153809 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2Ca(NiGe)2
Alex-ID
agm023153809
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.97
ų
Cell a
12.3285
Å
Cell b
12.3285
Å
Cell c
12.3285
Å
α angle
19.69
°
β angle
19.69
°
γ angle
19.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca(NiGe)2
Sr
2.00 · 28.6%
Ca
1.00 · 14.3%
Ni
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-0.4224
eV/atom
Corrected total energy
-29.1401
eV
Raw total energy
-29.1401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
10.3134
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D2_76_spg12

Decomposition

SrNi2Ge SrCaGe

Computed at

2025-06-09 15:50:01

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: agm023153809).

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 agm023153809
data_agm023153809
_cell_length_a     12.32854
_cell_length_b     12.32854
_cell_length_c     12.32854
_cell_angle_alpha  19.68609
_cell_angle_beta   19.68609
_cell_angle_gamma  19.68609
_cell_volume       185.96559
_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 0.88945 0.88945 0.88945 1.00000
  Sr2 Sr 0.11055 0.11055 0.11055 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.38847 0.38847 0.38847 1.00000
  Ni2 Ni 0.61153 0.61153 0.61153 1.00000
  Ge1 Ge 0.27901 0.27901 0.27901 1.00000
  Ge2 Ge 0.72099 0.72099 0.72099 1.00000
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