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Cr5(PtRh)2

Alexandria ALEX

Alex-ID: agm008768028 · Space group: Cmce (#64)

Basic Information

Formula
Cr5(PtRh)2
Alex-ID
agm008768028
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
277.34
ų
Cell a
7.4934
Å
Cell b
7.4934
Å
Cell c
6.4282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5(PtRh)2
Cr
10.00 · 55.6%
Pt
4.00 · 22.2%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3995
eV/atom
Formation energy
0.2400
eV/atom
Corrected total energy
-145.6711
eV
Raw total energy
-145.6711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
25.5128
Total magnetisation
18.3700
μB

Additional Information

Prototype ID

A2B2C5_267_spg64

Decomposition

Cr3Pt2Rh3 Cr5Pt3 Cr

Computed at

2024-10-15 10:04:23.658691

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: agm008768028).

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 agm008768028
data_agm008768028
_cell_length_a     7.49337
_cell_length_b     7.49337
_cell_length_c     6.42825
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.79252
_cell_volume       277.34190
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.79964 0.53384 0.16362 1.00000
  Cr4 Cr 0.46616 0.20036 0.83638 1.00000
  Cr5 Cr 0.96616 0.70036 0.66362 1.00000
  Cr6 Cr 0.29964 0.03384 0.33638 1.00000
  Cr7 Cr 0.20036 0.46616 0.83638 1.00000
  Cr8 Cr 0.53384 0.79964 0.16362 1.00000
  Cr9 Cr 0.03384 0.29964 0.33638 1.00000
  Cr10 Cr 0.70036 0.96616 0.66362 1.00000
  Pt1 Pt 0.21063 0.78937 0.00000 1.00000
  Pt2 Pt 0.71063 0.28937 0.50000 1.00000
  Pt3 Pt 0.78937 0.21063 0.00000 1.00000
  Pt4 Pt 0.28937 0.71063 0.50000 1.00000
  Rh1 Rh 0.86356 0.86356 0.36238 1.00000
  Rh2 Rh 0.13644 0.13644 0.63762 1.00000
  Rh3 Rh 0.63644 0.63644 0.86238 1.00000
  Rh4 Rh 0.36356 0.36356 0.13762 1.00000
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