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Ca2Cu3Si4Pt

Alexandria ALEX

Alex-ID: agm033012585 · Space group: P-4m2 (#115)

Basic Information

Formula
Ca2Cu3Si4Pt
Alex-ID
agm033012585
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
167.09
ų
Cell a
4.1079
Å
Cell b
4.1079
Å
Cell c
9.9021
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cu3Si4Pt
Ca
2.00 · 20.0%
Cu
3.00 · 30.0%
Si
4.00 · 40.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.5171
eV/atom
Corrected total energy
-49.4354
eV
Raw total energy
-49.4354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_65_spg1

Decomposition

Ca2CuSi4Pt3 Ca(CuSi)2

Computed at

2024-12-04 12:28:03

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: agm033012585).

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 agm033012585
data_agm033012585
_cell_length_a     4.10788
_cell_length_b     4.10788
_cell_length_c     9.90208
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.09457
_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 0.00000 0.74512 1.00000
  Ca2 Ca 0.00000 0.50000 0.25488 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.50000 0.86732 1.00000
  Si2 Si 0.50000 0.00000 0.37213 1.00000
  Si3 Si 0.50000 0.00000 0.13268 1.00000
  Si4 Si 0.00000 0.50000 0.62787 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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