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CuPtRh14

Alexandria ALEX

Alex-ID: agm005808244 · Space group: Amm2 (#38)

Basic Information

Formula
CuPtRh14
Alex-ID
agm005808244
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
227.97
ų
Cell a
5.4360
Å
Cell b
5.4360
Å
Cell c
8.9051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPtRh14
Cu
1.00 · 6.3%
Pt
1.00 · 6.3%
Rh
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
0.0292
eV/atom
Corrected total energy
-112.7010
eV
Raw total energy
-112.7010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.2655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

CuPt Rh

Computed at

2023-07-18 17:44:55.803071

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: agm005808244).

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 agm005808244
data_agm005808244
_cell_length_a     5.43600
_cell_length_b     5.43600
_cell_length_c     8.90512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.96612
_cell_volume       227.97024
_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 0.54207 0.45793 0.50000 1.00000
  Pt1 Pt 0.04147 0.95853 0.50000 1.00000
  Rh1 Rh 0.20792 0.79208 0.00000 1.00000
  Rh2 Rh 0.70791 0.29209 0.00000 1.00000
  Rh3 Rh 0.04106 0.45645 0.50000 1.00000
  Rh4 Rh 0.20851 0.29226 0.00000 1.00000
  Rh5 Rh 0.54355 0.95894 0.50000 1.00000
  Rh6 Rh 0.70774 0.79149 0.00000 1.00000
  Rh7 Rh 0.37663 0.12600 0.75060 1.00000
  Rh8 Rh 0.37663 0.12600 0.24940 1.00000
  Rh9 Rh 0.87400 0.62337 0.75060 1.00000
  Rh10 Rh 0.87400 0.62337 0.24940 1.00000
  Rh11 Rh 0.37512 0.62488 0.74892 1.00000
  Rh12 Rh 0.37512 0.62488 0.25108 1.00000
  Rh13 Rh 0.87413 0.12587 0.74989 1.00000
  Rh14 Rh 0.87413 0.12587 0.25011 1.00000
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