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Cs2Pt

Alexandria ALEX

Alex-ID: agm003200215 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Cs2Pt
Alex-ID
agm003200215
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
239.66
ų
Cell a
5.8222
Å
Cell b
5.8222
Å
Cell c
8.1638
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Pt
Cs
4.00 · 66.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-15.4519
eV
Raw total energy
-15.4519
eV

Electronic Structure

Indirect band gap
1.6449
eV
Direct band gap
1.7119
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3566
μB

Additional Information

Prototype ID

AB2_2_spg194

Decomposition

Cs2Pt3 Cs

Computed at

2021-12-05 12:50:40.724483

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: agm003200215).

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 agm003200215
data_agm003200215
_cell_length_a     5.82221
_cell_length_b     5.82221
_cell_length_c     8.16380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       239.66194
_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 0.66667 0.33333 0.25000 1.00000
  Cs2 Cs 0.33333 0.66667 0.75000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.66667 0.33333 0.75000 1.00000
  Pt2 Pt 0.33333 0.66667 0.25000 1.00000
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