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Cs3Pt2Se3

Alexandria ALEX

Alex-ID: agm009666334 · Space group: Cmcm (#63)

Basic Information

Formula
Cs3Pt2Se3
Alex-ID
agm009666334
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
562.71
ų
Cell a
7.1092
Å
Cell b
7.1092
Å
Cell c
19.5449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Pt2Se3
Cs
6.00 · 37.5%
Pt
4.00 · 25.0%
Se
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
-0.6517
eV/atom
Corrected total energy
-60.8622
eV
Raw total energy
-60.8622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
9.0396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_181_spg63

Decomposition

Cs2PtSe2 Pt

Computed at

2024-04-06 15:01:42

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: agm009666334).

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 agm009666334
data_agm009666334
_cell_length_a     7.10919
_cell_length_b     7.10919
_cell_length_c     19.54492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.27398
_cell_volume       562.71006
_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 0.63064 0.36936 0.92874 1.00000
  Cs2 Cs 0.36936 0.63064 0.42874 1.00000
  Cs3 Cs 0.63064 0.36936 0.57126 1.00000
  Cs4 Cs 0.36936 0.63064 0.07126 1.00000
  Cs5 Cs 0.99873 0.00127 0.75000 1.00000
  Cs6 Cs 0.00127 0.99873 0.25000 1.00000
  Pt1 Pt 0.64997 0.35003 0.36042 1.00000
  Pt2 Pt 0.35003 0.64997 0.86042 1.00000
  Pt3 Pt 0.64997 0.35003 0.13958 1.00000
  Pt4 Pt 0.35003 0.64997 0.63958 1.00000
  Se1 Se 0.89494 0.10506 0.91609 1.00000
  Se2 Se 0.10506 0.89494 0.41609 1.00000
  Se3 Se 0.89494 0.10506 0.58391 1.00000
  Se4 Se 0.10506 0.89494 0.08391 1.00000
  Se5 Se 0.26710 0.73290 0.75000 1.00000
  Se6 Se 0.73290 0.26710 0.25000 1.00000
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