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YPt4Rh

Alexandria ALEX

Alex-ID: agm005466491 · Space group: F-43m (#216)

Basic Information

Formula
YPt4Rh
Alex-ID
agm005466491
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
106.06
ų
Cell a
5.3132
Å
Cell b
5.3132
Å
Cell c
5.3132
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPt4Rh
Y
1.00 · 16.7%
Pt
4.00 · 66.7%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
-0.5071
eV/atom
Corrected total energy
-41.2091
eV
Raw total energy
-41.2091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1887
Total magnetisation
0.7372
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Pt3Rh2 PtRh2 YPt3

Computed at

2023-03-22 01:57:49.407427

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: agm005466491).

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 agm005466491
data_agm005466491
_cell_length_a     5.31316
_cell_length_b     5.31316
_cell_length_c     5.31316
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       106.05803
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.87311 0.37563 0.37563 1.00000
  Pt2 Pt 0.37563 0.37563 0.87311 1.00000
  Pt3 Pt 0.37563 0.87311 0.37563 1.00000
  Pt4 Pt 0.37563 0.37563 0.37563 1.00000
  Rh1 Rh 0.75000 0.75000 0.75000 1.00000
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