Navigation

HEAS Data Platform · Materials Science Database

CuPtS

Alexandria ALEX

Alex-ID: agm002129658 · Space group: Cm (#8)

Basic Information

Formula
CuPtS
Alex-ID
agm002129658
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
98.89
ų
Cell a
3.5418
Å
Cell b
4.3197
Å
Cell c
6.7266
Å
α angle
96.67
°
β angle
104.51
°
γ angle
90.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPtS
S
2.00 · 33.3%
Cu
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2010
eV/atom
Formation energy
-0.2844
eV/atom
Corrected total energy
-30.4575
eV
Raw total energy
-29.1305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2135
eV
DOS at Fermi level
1.4945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6902_spg1

Decomposition

PtS Cu

Computed at

2021-11-16 19:11:50

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: agm002129658).

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 agm002129658
data_agm002129658
_cell_length_a     3.54182
_cell_length_b     4.31967
_cell_length_c     6.72660
_cell_angle_alpha  96.67096
_cell_angle_beta   104.51463
_cell_angle_gamma  90.28731
_cell_volume       98.89221
_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
  S1 S 0.92312 0.69214 0.33620 1.00000
  S2 S 0.63643 0.21349 0.74962 1.00000
  Cu1 Cu 0.97746 0.20341 0.46389 1.00000
  Cu2 Cu 0.36125 0.38770 0.21152 1.00000
  Pt1 Pt 0.77689 0.94947 0.03479 1.00000
  Pt2 Pt 0.18270 0.54921 0.84156 1.00000
Get direct link