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CrPt2Rh3

Alexandria ALEX

Alex-ID: agm005707540 · Space group: Cmmm (#65)

Basic Information

Formula
CrPt2Rh3
Alex-ID
agm005707540
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
172.11
ų
Cell a
3.8648
Å
Cell b
6.1090
Å
Cell c
7.6841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPt2Rh3
Cr
2.00 · 16.7%
Pt
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.1035
eV/atom
Corrected total energy
-88.9497
eV
Raw total energy
-88.9497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
13.8853
Total magnetisation
2.1222
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

CrPt2Rh3

Computed at

2023-08-17 12:15:27.596538

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: agm005707540).

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 agm005707540
data_agm005707540
_cell_length_a     3.86482
_cell_length_b     6.10899
_cell_length_c     7.68405
_cell_angle_alpha  90.00005
_cell_angle_beta   90.00017
_cell_angle_gamma  71.55934
_cell_volume       172.10572
_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 0.33515 0.32969 0.00000 1.00000
  Cr2 Cr 0.66485 0.67031 1.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.33167 0.33666 0.50000 1.00000
  Pt4 Pt 0.66833 0.66334 0.50000 1.00000
  Rh1 Rh 0.82951 0.34106 0.76786 1.00000
  Rh2 Rh 0.49998 0.00000 0.24264 1.00000
  Rh3 Rh 0.17049 0.65894 0.23214 1.00000
  Rh4 Rh 0.82943 0.34106 0.23214 1.00000
  Rh5 Rh 0.17057 0.65894 0.76786 1.00000
  Rh6 Rh 0.50002 0.00000 0.75736 1.00000
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