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Ca6SnGe2

Alexandria ALEX

Alex-ID: agm005694205 · Space group: Immm (#71)

Basic Information

Formula
Ca6SnGe2
Alex-ID
agm005694205
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
540.86
ų
Cell a
8.9079
Å
Cell b
8.9079
Å
Cell c
8.9079
Å
α angle
104.43
°
β angle
111.13
°
γ angle
112.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6SnGe2
Ca
12.00 · 66.7%
Sn
2.00 · 11.1%
Ge
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.5538
eV/atom
Corrected total energy
-60.4678
eV
Raw total energy
-60.4678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
5.3579
Total magnetisation
3.4188
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Ca2Ge Ca2Sn

Computed at

2023-07-06 13:37:54.243415

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: agm005694205).

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 agm005694205
data_agm005694205
_cell_length_a     8.90791
_cell_length_b     8.90791
_cell_length_c     8.90791
_cell_angle_alpha  104.43402
_cell_angle_beta   111.12795
_cell_angle_gamma  112.97213
_cell_volume       540.86128
_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
  Ca1 Ca 0.46183 0.27973 0.18210 1.00000
  Ca2 Ca 0.53817 0.72027 0.81790 1.00000
  Ca3 Ca 0.90236 0.72027 0.18210 1.00000
  Ca4 Ca 0.09764 0.27973 0.81790 1.00000
  Ca5 Ca 0.20055 0.75634 0.95688 1.00000
  Ca6 Ca 0.79945 0.24366 0.04312 1.00000
  Ca7 Ca 0.79945 0.75634 0.55579 1.00000
  Ca8 Ca 0.20055 0.24366 0.44421 1.00000
  Ca9 Ca 0.30876 0.97750 0.66874 1.00000
  Ca10 Ca 0.69124 0.02250 0.33126 1.00000
  Ca11 Ca 0.69124 0.35999 0.66874 1.00000
  Ca12 Ca 0.30876 0.64001 0.33126 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.38110 0.88110 1.00000
  Ge2 Ge 0.50000 0.61890 0.11890 1.00000
  Ge3 Ge 0.33873 1.00000 0.33873 1.00000
  Ge4 Ge 0.66127 0.00000 0.66127 1.00000
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