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Cu3Pt6Rh

Alexandria ALEX

Alex-ID: agm006069801 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Cu3Pt6Rh
Alex-ID
agm006069801
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
292.02
ų
Cell a
4.5240
Å
Cell b
7.2262
Å
Cell c
9.8290
Å
α angle
114.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Pt6Rh
Cu
6.00 · 30.0%
Pt
12.00 · 60.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.0174
eV/atom
Corrected total energy
-113.0669
eV
Raw total energy
-113.0669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
23.1684
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB3C6_1100_spg11

Decomposition

CuPt3 PtRh6 CuPt

Computed at

2023-09-14 21:00:20

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: agm006069801).

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 agm006069801
data_agm006069801
_cell_length_a     4.52404
_cell_length_b     7.22625
_cell_length_c     9.82897
_cell_angle_alpha  114.66111
_cell_angle_beta   90.00003
_cell_angle_gamma  89.99999
_cell_volume       292.01927
_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 0.25000 0.56636 0.36643 1.00000
  Cu2 Cu 0.75000 0.43364 0.63357 1.00000
  Cu3 Cu 0.25000 0.37032 0.76858 1.00000
  Cu4 Cu 0.75000 0.62968 0.23142 1.00000
  Cu5 Cu 0.25000 0.76034 0.96540 1.00000
  Cu6 Cu 0.75000 0.23966 0.03460 1.00000
  Pt1 Pt 0.25000 0.46828 0.06848 1.00000
  Pt2 Pt 0.75000 0.53172 0.93152 1.00000
  Pt3 Pt 0.25000 0.16833 0.16622 1.00000
  Pt4 Pt 0.75000 0.83167 0.83378 1.00000
  Pt5 Pt 0.25000 0.66195 0.66678 1.00000
  Pt6 Pt 0.75000 0.33805 0.33322 1.00000
  Pt7 Pt 0.25000 0.26588 0.47096 1.00000
  Pt8 Pt 0.75000 0.73412 0.52904 1.00000
  Pt9 Pt 0.25000 0.86378 0.26805 1.00000
  Pt10 Pt 0.75000 0.13622 0.73195 1.00000
  Pt11 Pt 0.25000 0.06892 0.86803 1.00000
  Pt12 Pt 0.75000 0.93108 0.13197 1.00000
  Rh1 Rh 0.25000 0.96616 0.56801 1.00000
  Rh2 Rh 0.75000 0.03384 0.43199 1.00000
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