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Ca8Cu4Pt

Alexandria ALEX

Alex-ID: agm098009780 · Space group: Pm (#6)

Basic Information

Formula
Ca8Cu4Pt
Alex-ID
agm098009780
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
358.37
ų
Cell a
9.0978
Å
Cell b
4.4009
Å
Cell c
10.7814
Å
α angle
90.00
°
β angle
123.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Cu4Pt
Ca
8.00 · 61.5%
Cu
4.00 · 30.8%
Pt
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.1780
eV/atom
Corrected total energy
-41.0578
eV
Raw total energy
-41.0578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0859
eV
DOS at Fermi level
7.6728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

Ca5Pt2 Ca2Cu CaCu

Computed at

2025-06-02 14:13:27

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: agm098009780).

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 agm098009780
data_agm098009780
_cell_length_a     9.09778
_cell_length_b     4.40089
_cell_length_c     10.78138
_cell_angle_alpha  90.00000
_cell_angle_beta   123.87981
_cell_angle_gamma  90.00000
_cell_volume       358.37470
_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 0.89260 0.50000 0.15858 1.00000
  Ca2 Ca 0.34267 0.50000 0.12621 1.00000
  Ca3 Ca 0.37906 0.50000 0.80182 1.00000
  Ca4 Ca 0.64745 0.50000 0.56366 1.00000
  Ca5 Ca 0.21941 0.00000 0.47164 1.00000
  Ca6 Ca 0.75123 0.00000 0.34832 1.00000
  Ca7 Ca 0.71515 0.00000 0.85468 1.00000
  Ca8 Ca 0.05527 0.00000 0.78421 1.00000
  Cu1 Cu 0.09893 0.00000 0.10720 1.00000
  Cu2 Cu 0.52282 0.00000 0.01850 1.00000
  Cu3 Cu 0.41666 0.00000 0.33686 1.00000
  Cu4 Cu 0.00988 0.50000 0.51961 1.00000
  Pt1 Pt 0.94888 0.50000 0.90869 1.00000
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