Navigation

HEAS Data Platform · Materials Science Database

Cs3(InPt)4

Alexandria ALEX

Alex-ID: agm009933503 · Space group: I-43m (#217)

Basic Information

Formula
Cs3(InPt)4
Alex-ID
agm009933503
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
332.74
ų
Cell a
7.5610
Å
Cell b
7.5610
Å
Cell c
7.5610
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(InPt)4
Cs
3.00 · 27.3%
In
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-0.2469
eV/atom
Corrected total energy
-40.7163
eV
Raw total energy
-40.7163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

InPt Cs

Computed at

2024-03-06 07:01:44.546126

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: agm009933503).

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 agm009933503
data_agm009933503
_cell_length_a     7.56097
_cell_length_b     7.56097
_cell_length_c     7.56097
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       332.74479
_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 0.00000 0.50000 0.50000 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.28211 1.00000
  In2 In 0.28211 0.00000 0.00000 1.00000
  In3 In 0.00000 0.28211 0.00000 1.00000
  In4 In 0.71789 0.71789 0.71789 1.00000
  Pt1 Pt 0.00000 0.00000 0.65022 1.00000
  Pt2 Pt 0.00000 0.65022 0.00000 1.00000
  Pt3 Pt 0.65022 0.00000 0.00000 1.00000
  Pt4 Pt 0.34978 0.34978 0.34978 1.00000
Get direct link