Cu3PtCl8
Alexandria ALEXAlex-ID: agm071540979 · Space group: P4_332 (#212)
Basic Information
Formula
Cu3PtCl8
Alex-ID
agm071540979
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,084.75
ų
Cell a
10.2749
Å
Cell b
10.2749
Å
Cell c
10.2749
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cu3PtCl8
Cu
12.00 · 25.0%
Pt
4.00 · 8.3%
Cl
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0428
eV/atom
Formation energy
-0.8123
eV/atom
Corrected total energy
-153.3849
eV
Raw total energy
-153.3849
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
70.9600
Total magnetisation
4.5063
μB
Additional Information
Prototype ID
AB3C8_21_spg212
Decomposition
Cu2PtCl6 CuPtCl6 Cu3Cl4
Computed at
2024-09-11 21:21:07.215472
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: agm071540979).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071540979
data_agm071540979
_cell_length_a 10.27487
_cell_length_b 10.27487
_cell_length_c 10.27487
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1084.74719
_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
Cu1 Cu 0.12500 0.60397 0.64603 1.00000
Cu2 Cu 0.37500 0.39603 0.14603 1.00000
Cu3 Cu 0.87500 0.10397 0.85397 1.00000
Cu4 Cu 0.62500 0.89603 0.35397 1.00000
Cu5 Cu 0.64603 0.12500 0.60397 1.00000
Cu6 Cu 0.14603 0.37500 0.39603 1.00000
Cu7 Cu 0.85397 0.87500 0.10397 1.00000
Cu8 Cu 0.35397 0.62500 0.89603 1.00000
Cu9 Cu 0.60397 0.64603 0.12500 1.00000
Cu10 Cu 0.39603 0.14603 0.37500 1.00000
Cu11 Cu 0.10397 0.85397 0.87500 1.00000
Cu12 Cu 0.89603 0.35397 0.62500 1.00000
Pt1 Pt 0.12500 0.12500 0.12500 1.00000
Pt2 Pt 0.37500 0.87500 0.62500 1.00000
Pt3 Pt 0.87500 0.62500 0.37500 1.00000
Pt4 Pt 0.62500 0.37500 0.87500 1.00000
Cl1 Cl 0.10442 0.61571 0.37731 1.00000
Cl2 Cl 0.39558 0.38429 0.87731 1.00000
Cl3 Cl 0.89558 0.11571 0.12269 1.00000
Cl4 Cl 0.60442 0.88429 0.62269 1.00000
Cl5 Cl 0.37731 0.10442 0.61571 1.00000
Cl6 Cl 0.87731 0.39558 0.38429 1.00000
Cl7 Cl 0.12269 0.89558 0.11571 1.00000
Cl8 Cl 0.62269 0.60442 0.88429 1.00000
Cl9 Cl 0.61571 0.37731 0.10442 1.00000
Cl10 Cl 0.38429 0.87731 0.39558 1.00000
Cl11 Cl 0.11571 0.12269 0.89558 1.00000
Cl12 Cl 0.88429 0.62269 0.60442 1.00000
Cl13 Cl 0.86571 0.85442 0.37269 1.00000
Cl14 Cl 0.63429 0.14558 0.87269 1.00000
Cl15 Cl 0.36571 0.64558 0.62731 1.00000
Cl16 Cl 0.13429 0.35442 0.12731 1.00000
Cl17 Cl 0.35442 0.12731 0.13429 1.00000
Cl18 Cl 0.64558 0.62731 0.36571 1.00000
Cl19 Cl 0.14558 0.87269 0.63429 1.00000
Cl20 Cl 0.85442 0.37269 0.86571 1.00000
Cl21 Cl 0.62731 0.36571 0.64558 1.00000
Cl22 Cl 0.12731 0.13429 0.35442 1.00000
Cl23 Cl 0.37269 0.86571 0.85442 1.00000
Cl24 Cl 0.87269 0.63429 0.14558 1.00000
Cl25 Cl 0.87580 0.87580 0.87580 1.00000
Cl26 Cl 0.62420 0.12420 0.37580 1.00000
Cl27 Cl 0.12420 0.37580 0.62420 1.00000
Cl28 Cl 0.37580 0.62420 0.12420 1.00000
Cl29 Cl 0.12580 0.62580 0.87420 1.00000
Cl30 Cl 0.37420 0.37420 0.37420 1.00000
Cl31 Cl 0.62580 0.87420 0.12580 1.00000
Cl32 Cl 0.87420 0.12580 0.62580 1.00000
