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Cs2Cu(AsPt)2

Alexandria ALEX

Alex-ID: agm016505752 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Cu(AsPt)2
Alex-ID
agm016505752
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.24
ų
Cell a
6.7372
Å
Cell b
6.7372
Å
Cell c
9.0724
Å
α angle
58.78
°
β angle
121.22
°
γ angle
140.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cu(AsPt)2
Cs
2.00 · 28.6%
Cu
1.00 · 14.3%
As
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.3319
eV/atom
Corrected total energy
-29.6711
eV
Raw total energy
-29.6711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_50_spg2

Decomposition

CsAsPt Cu

Computed at

2025-06-11 21:56:36

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: agm016505752).

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 agm016505752
data_agm016505752
_cell_length_a     6.73721
_cell_length_b     6.73721
_cell_length_c     9.07242
_cell_angle_alpha  58.78063
_cell_angle_beta   121.21937
_cell_angle_gamma  140.82110
_cell_volume       217.24121
_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
  Cs1 Cs 0.55750 0.44250 0.32566 1.00000
  Cs2 Cs 0.44250 0.55750 0.67434 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  As1 As 0.22134 0.77866 0.16571 1.00000
  As2 As 0.77866 0.22134 0.83429 1.00000
  Pt1 Pt 0.23579 0.76421 0.89669 1.00000
  Pt2 Pt 0.76421 0.23579 0.10331 1.00000
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