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Cs5Pt2Br

Alexandria ALEX

Alex-ID: agm005909082 · Space group: I4/mcm (#140)

Basic Information

Formula
Cs5Pt2Br
Alex-ID
agm005909082
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
697.56
ų
Cell a
9.2493
Å
Cell b
9.2493
Å
Cell c
10.4528
Å
α angle
116.26
°
β angle
116.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Pt2Br
Cs
10.00 · 62.5%
Pt
4.00 · 25.0%
Br
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.4432
eV/atom
Corrected total energy
-43.3527
eV
Raw total energy
-43.3527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Cs2Pt3 Cs CsBr

Computed at

2023-09-06 20:32:59

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: agm005909082).

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 agm005909082
data_agm005909082
_cell_length_a     9.24930
_cell_length_b     9.24930
_cell_length_c     10.45275
_cell_angle_alpha  116.25925
_cell_angle_beta   116.25925
_cell_angle_gamma  90.00001
_cell_volume       697.55776
_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 0.53975 0.69572 0.73547 1.00000
  Cs2 Cs 0.80428 0.96025 0.26453 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.19572 0.03975 0.73547 1.00000
  Cs6 Cs 0.69572 0.19572 0.73547 1.00000
  Cs7 Cs 0.03975 0.53975 0.73547 1.00000
  Cs8 Cs 0.30428 0.80428 0.26453 1.00000
  Cs9 Cs 0.96025 0.46025 0.26453 1.00000
  Cs10 Cs 0.46025 0.30428 0.26453 1.00000
  Pt1 Pt 0.10941 0.39059 0.00000 1.00000
  Pt2 Pt 0.60941 0.10941 1.00000 1.00000
  Pt3 Pt 0.39059 0.89059 0.00000 1.00000
  Pt4 Pt 0.89059 0.60941 1.00000 1.00000
  Br1 Br 0.75000 0.75000 0.50000 1.00000
  Br2 Br 0.25000 0.25000 0.50000 1.00000
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