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Cs10P4PtSe16

Alexandria ALEX

Alex-ID: agm021017945 · Space group: P4_2/mmc (#131)

Alexandria Database API

Basic Information

Formula
Cs10P4PtSe16
Alex-ID
agm021017945
Elements
4
Sites
62
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
2,406.54
ų
Cell a
14.2429
Å
Cell b
14.2429
Å
Cell c
11.8630
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs10P4PtSe16
Cs
20.00 · 32.3%
P
8.00 · 12.9%
Pt
2.00 · 3.2%
Se
32.00 · 51.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8441
eV/atom
Corrected total energy
-236.6153
eV
Raw total energy
-236.6153
eV

Electronic Structure

Indirect band gap
1.3641
eV
Direct band gap
1.3641
eV
DOS at Fermi level
-0.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10D16_1_spg131

Decomposition

Cs10P4PtSe16

Computed at

2024-10-02 03:01:09.658362

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: agm021017945).

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 agm021017945
data_agm021017945
_cell_length_a     14.24294
_cell_length_b     14.24294
_cell_length_c     11.86300
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2406.54423
_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 0.50000 0.64871 0.50000 1.00000
  Cs2 Cs 0.50000 0.35129 0.50000 1.00000
  Cs3 Cs 0.64871 0.50000 0.00000 1.00000
  Cs4 Cs 0.35129 0.50000 0.00000 1.00000
  Cs5 Cs 0.00000 0.50000 0.70105 1.00000
  Cs6 Cs 0.00000 0.50000 0.29895 1.00000
  Cs7 Cs 0.50000 0.00000 0.79895 1.00000
  Cs8 Cs 0.50000 0.00000 0.20105 1.00000
  Cs9 Cs 0.74278 0.74278 0.75000 1.00000
  Cs10 Cs 0.25722 0.25722 0.75000 1.00000
  Cs11 Cs 0.74278 0.25722 0.25000 1.00000
  Cs12 Cs 0.25722 0.74278 0.25000 1.00000
  Cs13 Cs 0.74278 0.25722 0.75000 1.00000
  Cs14 Cs 0.25722 0.74278 0.75000 1.00000
  Cs15 Cs 0.25722 0.25722 0.25000 1.00000
  Cs16 Cs 0.74278 0.74278 0.25000 1.00000
  Cs17 Cs 0.00000 0.84004 0.50000 1.00000
  Cs18 Cs 0.00000 0.15996 0.50000 1.00000
  Cs19 Cs 0.84004 0.00000 0.00000 1.00000
  Cs20 Cs 0.15996 0.00000 0.00000 1.00000
  P1 P 0.74027 0.00000 0.50000 1.00000
  P2 P 0.25973 0.00000 0.50000 1.00000
  P3 P 0.00000 0.25973 0.00000 1.00000
  P4 P 0.00000 0.74027 0.00000 1.00000
  P5 P 0.75830 0.50000 0.50000 1.00000
  P6 P 0.24170 0.50000 0.50000 1.00000
  P7 P 0.50000 0.24170 0.00000 1.00000
  P8 P 0.50000 0.75830 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.62866 0.88396 0.50000 1.00000
  Se2 Se 0.37134 0.11604 0.50000 1.00000
  Se3 Se 0.62866 0.11604 0.50000 1.00000
  Se4 Se 0.37134 0.88396 0.50000 1.00000
  Se5 Se 0.88396 0.37134 0.00000 1.00000
  Se6 Se 0.11604 0.62866 0.00000 1.00000
  Se7 Se 0.11604 0.37134 0.00000 1.00000
  Se8 Se 0.88396 0.62866 0.00000 1.00000
  Se9 Se 0.82688 0.00000 0.65257 1.00000
  Se10 Se 0.17312 0.00000 0.65257 1.00000
  Se11 Se 0.82688 0.00000 0.34743 1.00000
  Se12 Se 0.17312 0.00000 0.34743 1.00000
  Se13 Se 0.00000 0.17312 0.84743 1.00000
  Se14 Se 0.00000 0.82688 0.84743 1.00000
  Se15 Se 0.00000 0.17312 0.15257 1.00000
  Se16 Se 0.00000 0.82688 0.15257 1.00000
  Se17 Se 0.84913 0.62853 0.50000 1.00000
  Se18 Se 0.15087 0.37147 0.50000 1.00000
  Se19 Se 0.84913 0.37147 0.50000 1.00000
  Se20 Se 0.15087 0.62853 0.50000 1.00000
  Se21 Se 0.62853 0.15087 0.00000 1.00000
  Se22 Se 0.37147 0.84913 0.00000 1.00000
  Se23 Se 0.37147 0.15087 0.00000 1.00000
  Se24 Se 0.62853 0.84913 0.00000 1.00000
  Se25 Se 0.66953 0.50000 0.65464 1.00000
  Se26 Se 0.33047 0.50000 0.65464 1.00000
  Se27 Se 0.66953 0.50000 0.34536 1.00000
  Se28 Se 0.33047 0.50000 0.34536 1.00000
  Se29 Se 0.50000 0.33047 0.84536 1.00000
  Se30 Se 0.50000 0.66953 0.84536 1.00000
  Se31 Se 0.50000 0.33047 0.15464 1.00000
  Se32 Se 0.50000 0.66953 0.15464 1.00000
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