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Ca2Si3Ag2

Alexandria ALEX

Alex-ID: agm009754430 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2Si3Ag2
Alex-ID
agm009754430
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
285.39
ų
Cell a
9.5028
Å
Cell b
9.5028
Å
Cell c
7.0178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Si3Ag2
Ca
4.00 · 28.6%
Si
6.00 · 42.9%
Ag
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.3568
eV/atom
Corrected total energy
-56.9465
eV
Raw total energy
-56.9465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0498
eV
DOS at Fermi level
6.3997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_44_spg63

Decomposition

Ca2Si3Ag Ag

Computed at

2024-08-25 00:09:59.477210

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: agm009754430).

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 agm009754430
data_agm009754430
_cell_length_a     9.50279
_cell_length_b     9.50279
_cell_length_c     7.01784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.23487
_cell_volume       285.39142
_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 0.15530 0.84470 0.75000 1.00000
  Ca2 Ca 0.84470 0.15530 0.25000 1.00000
  Ca3 Ca 0.94350 0.05650 0.75000 1.00000
  Ca4 Ca 0.05650 0.94350 0.25000 1.00000
  Si1 Si 0.22454 0.77546 0.25000 1.00000
  Si2 Si 0.77546 0.22454 0.75000 1.00000
  Si3 Si 0.55499 0.44501 0.91869 1.00000
  Si4 Si 0.44501 0.55499 0.08131 1.00000
  Si5 Si 0.44501 0.55499 0.41869 1.00000
  Si6 Si 0.55499 0.44501 0.58131 1.00000
  Ag1 Ag 0.68538 0.31462 0.44863 1.00000
  Ag2 Ag 0.31462 0.68538 0.55137 1.00000
  Ag3 Ag 0.31462 0.68538 0.94863 1.00000
  Ag4 Ag 0.68538 0.31462 0.05137 1.00000
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