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Cs2Zn3Pt2

Alexandria ALEX

Alex-ID: agm010092035 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Zn3Pt2
Alex-ID
agm010092035
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.53
ų
Cell a
6.9602
Å
Cell b
6.9602
Å
Cell c
8.2651
Å
α angle
55.47
°
β angle
55.47
°
γ angle
36.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Zn3Pt2
Cs
2.00 · 28.6%
Zn
3.00 · 42.9%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-0.2598
eV/atom
Corrected total energy
-19.5420
eV
Raw total energy
-19.5420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1209
eV
DOS at Fermi level
2.2653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_532_spg12

Decomposition

Zn12Pt7 ZnPt Cs

Computed at

2024-03-08 21:15:06.044178

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: agm010092035).

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 agm010092035
data_agm010092035
_cell_length_a     6.96017
_cell_length_b     6.96017
_cell_length_c     8.26507
_cell_angle_alpha  55.46858
_cell_angle_beta   55.46858
_cell_angle_gamma  36.60687
_cell_volume       191.53369
_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 0.86176 0.86176 0.26597 1.00000
  Cs2 Cs 0.13824 0.13824 0.73403 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.68628 0.68628 0.08109 1.00000
  Zn3 Zn 0.31372 0.31372 0.91891 1.00000
  Pt1 Pt 0.89045 0.89045 0.70614 1.00000
  Pt2 Pt 0.10955 0.10955 0.29386 1.00000
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