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SrCa2In2Ge

Alexandria ALEX

Alex-ID: agm005242233 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SrCa2In2Ge
Alex-ID
agm005242233
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
370.89
ų
Cell a
6.3299
Å
Cell b
6.3299
Å
Cell c
13.6404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa2In2Ge
Sr
2.00 · 16.7%
Ca
4.00 · 33.3%
In
4.00 · 33.3%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.4740
eV/atom
Corrected total energy
-37.3888
eV
Raw total energy
-37.3888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
7.8743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_143_spg63

Decomposition

Ca2Ge SrIn2

Computed at

2023-04-21 12:59:07.283146

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: agm005242233).

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 agm005242233
data_agm005242233
_cell_length_a     6.32994
_cell_length_b     6.32994
_cell_length_c     13.64041
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.26524
_cell_volume       370.88846
_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 0.34347 0.65653 0.75000 1.00000
  Sr2 Sr 0.65653 0.34347 0.25000 1.00000
  Ca1 Ca 0.62967 0.37033 0.90316 1.00000
  Ca2 Ca 0.62967 0.37033 0.59684 1.00000
  Ca3 Ca 0.37033 0.62967 0.09684 1.00000
  Ca4 Ca 0.37033 0.62967 0.40316 1.00000
  In1 In 0.08216 0.91784 0.08159 1.00000
  In2 In 0.91784 0.08216 0.91841 1.00000
  In3 In 0.91784 0.08216 0.58159 1.00000
  In4 In 0.08216 0.91784 0.41841 1.00000
  Ge1 Ge 0.06278 0.93722 0.75000 1.00000
  Ge2 Ge 0.93722 0.06278 0.25000 1.00000
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