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Ca4Si5Ge2

Alexandria ALEX

Alex-ID: agm005663046 · Space group: P2/m (#10)

Basic Information

Formula
Ca4Si5Ge2
Alex-ID
agm005663046
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
238.19
ų
Cell a
4.4830
Å
Cell b
6.7844
Å
Cell c
7.8315
Å
α angle
90.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Si5Ge2
Ca
4.00 · 36.4%
Si
5.00 · 45.5%
Ge
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-0.3435
eV/atom
Corrected total energy
-48.1363
eV
Raw total energy
-48.1363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
5.2122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_870_spg10

Decomposition

CaSi2 Si CaGe

Computed at

2023-06-22 14:16:18.470754

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: agm005663046).

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 agm005663046
data_agm005663046
_cell_length_a     4.48302
_cell_length_b     6.78440
_cell_length_c     7.83148
_cell_angle_alpha  90.41950
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.18509
_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 0.50000 0.25534 0.62370 1.00000
  Ca2 Ca 0.50000 0.76217 0.86999 1.00000
  Ca3 Ca 0.50000 0.74466 0.37630 1.00000
  Ca4 Ca 0.50000 0.23783 0.13001 1.00000
  Si1 Si 0.00000 0.44671 0.34667 1.00000
  Si2 Si 0.00000 0.87465 0.10955 1.00000
  Si3 Si 0.00000 0.50000 0.00000 1.00000
  Si4 Si 0.00000 0.12535 0.89045 1.00000
  Si5 Si 0.00000 0.55329 0.65333 1.00000
  Ge1 Ge 0.00000 0.91153 0.63673 1.00000
  Ge2 Ge 0.00000 0.08847 0.36327 1.00000
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