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Ca2SiAu5

Alexandria ALEX

Alex-ID: agm006019732 · Space group: I4mm (#107)

Basic Information

Formula
Ca2SiAu5
Alex-ID
agm006019732
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
190.85
ų
Cell a
6.2384
Å
Cell b
6.2192
Å
Cell c
6.6027
Å
α angle
61.90
°
β angle
61.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SiAu5
Ca
2.00 · 25.0%
Si
1.00 · 12.5%
Au
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.5138
eV/atom
Corrected total energy
-29.9244
eV
Raw total energy
-29.9244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_424_spg107

Decomposition

CaAu2 CaSiAu3

Computed at

2023-09-04 12:43:46

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: agm006019732).

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 agm006019732
data_agm006019732
_cell_length_a     6.23842
_cell_length_b     6.21917
_cell_length_c     6.60267
_cell_angle_alpha  61.90325
_cell_angle_beta   61.80912
_cell_angle_gamma  89.99996
_cell_volume       190.84572
_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 0.21935 0.71933 0.56135 1.00000
  Ca2 Ca 0.72160 0.22159 0.55680 1.00000
  Si1 Si 0.06420 0.06422 0.87157 1.00000
  Au1 Au 0.71970 0.72112 0.04192 1.00000
  Au2 Au 0.71970 0.23697 0.04191 1.00000
  Au3 Au 0.23837 0.72114 0.04194 1.00000
  Au4 Au 0.23838 0.23692 0.04194 1.00000
  Au5 Au 0.30171 0.30172 0.39657 1.00000
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