Navigation

HEAS Data Platform · Materials Science Database

CrPt5Rh

Alexandria ALEX

Alex-ID: agm005759409 · Space group: Cmmm (#65)

Basic Information

Formula
CrPt5Rh
Alex-ID
agm005759409
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
114.94
ų
Cell a
4.7061
Å
Cell b
4.7061
Å
Cell c
5.4724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPt5Rh
Cr
1.00 · 14.3%
Pt
5.00 · 71.4%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-0.0283
eV/atom
Corrected total energy
-47.6131
eV
Raw total energy
-47.6131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.7998
Total magnetisation
3.0338
μB

Additional Information

Prototype ID

ABC5_819_spg65

Decomposition

Cr(Pt3Rh)2 CrPt3 Pt

Computed at

2023-07-14 00:42:53.528659

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: agm005759409).

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 agm005759409
data_agm005759409
_cell_length_a     4.70607
_cell_length_b     4.70607
_cell_length_c     5.47237
_cell_angle_alpha  89.99989
_cell_angle_beta   90.00048
_cell_angle_gamma  108.49424
_cell_volume       114.93809
_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 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.49999 0.99999 0.24395 1.00000
  Pt2 Pt 0.99998 0.50000 0.24395 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.00002 0.50000 0.75605 1.00000
  Pt5 Pt 0.50001 0.00001 0.75605 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link