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Co5(PtRh2)2

Alexandria ALEX

Alex-ID: agm005671622 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Co5(PtRh2)2
Alex-ID
agm005671622
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
297.64
ų
Cell a
2.6902
Å
Cell b
6.7230
Å
Cell c
16.4567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co5(PtRh2)2
Co
10.00 · 45.5%
Pt
4.00 · 18.2%
Rh
8.00 · 36.4%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
0.0909
eV/atom
Corrected total energy
-152.4015
eV
Raw total energy
-152.4015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
24.6429
Total magnetisation
27.2381
μB

Additional Information

Prototype ID

A2B4C5_2_spg55

Decomposition

Co3Pt CoPt2 Rh

Computed at

2023-06-21 13:12:50.376930

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: agm005671622).

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 agm005671622
data_agm005671622
_cell_length_a     2.69024
_cell_length_b     6.72300
_cell_length_c     16.45674
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.64496
_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
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.28076 0.20031 1.00000
  Co4 Co 0.00000 0.71924 0.79969 1.00000
  Co5 Co 0.00000 0.78076 0.29969 1.00000
  Co6 Co 0.00000 0.21924 0.70031 1.00000
  Co7 Co 0.00000 0.36915 0.43856 1.00000
  Co8 Co 0.00000 0.63085 0.56144 1.00000
  Co9 Co 0.00000 0.86915 0.06144 1.00000
  Co10 Co 0.00000 0.13085 0.93856 1.00000
  Pt1 Pt 0.50000 0.45954 0.30609 1.00000
  Pt2 Pt 0.50000 0.54046 0.69391 1.00000
  Pt3 Pt 0.50000 0.95954 0.19391 1.00000
  Pt4 Pt 0.50000 0.04046 0.80609 1.00000
  Rh1 Rh 0.50000 0.28986 0.56571 1.00000
  Rh2 Rh 0.50000 0.71014 0.43429 1.00000
  Rh3 Rh 0.50000 0.78986 0.93429 1.00000
  Rh4 Rh 0.50000 0.21014 0.06571 1.00000
  Rh5 Rh 0.50000 0.42177 0.86413 1.00000
  Rh6 Rh 0.50000 0.57823 0.13587 1.00000
  Rh7 Rh 0.50000 0.92177 0.63587 1.00000
  Rh8 Rh 0.50000 0.07823 0.36413 1.00000
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