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Cr2PtRh6

Alexandria ALEX

Alex-ID: agm005672389 · Space group: C2/m (#12)

Basic Information

Formula
Cr2PtRh6
Alex-ID
agm005672389
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.97
ų
Cell a
3.8326
Å
Cell b
4.6800
Å
Cell c
8.1093
Å
α angle
106.68
°
β angle
90.00
°
γ angle
114.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2PtRh6
Cr
2.00 · 22.2%
Pt
1.00 · 11.1%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.0914
eV/atom
Corrected total energy
-70.2661
eV
Raw total energy
-70.2661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
10.9474
Total magnetisation
2.8923
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

CrPtRh2 CrRh5 Cr2PtRh5

Computed at

2023-07-06 22:20:33.226417

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: agm005672389).

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 agm005672389
data_agm005672389
_cell_length_a     3.83259
_cell_length_b     4.67998
_cell_length_c     8.10929
_cell_angle_alpha  106.67523
_cell_angle_beta   90.00000
_cell_angle_gamma  114.17130
_cell_volume       125.96506
_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
  Cr1 Cr 0.66912 0.33824 0.72385 1.00000
  Cr2 Cr 0.33088 0.66176 0.27615 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33093 0.66187 0.94515 1.00000
  Rh2 Rh 0.66907 0.33813 0.05485 1.00000
  Rh3 Rh 0.00082 0.00163 0.16706 1.00000
  Rh4 Rh 0.66631 0.33261 0.38752 1.00000
  Rh5 Rh 0.99918 0.99837 0.83294 1.00000
  Rh6 Rh 0.33369 0.66739 0.61248 1.00000
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