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Y3Pt8Rh

Alexandria ALEX

Alex-ID: agm005998571 · Space group: R3m (#160)

Basic Information

Formula
Y3Pt8Rh
Alex-ID
agm005998571
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
221.70
ų
Cell a
5.3957
Å
Cell b
5.3957
Å
Cell c
9.3286
Å
α angle
73.19
°
β angle
73.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Pt8Rh
Y
3.00 · 25.0%
Pt
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
-0.8320
eV/atom
Corrected total energy
-85.4284
eV
Raw total energy
-85.4284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.9301
Total magnetisation
0.0093
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

YRh3 YPt3

Computed at

2023-09-12 23:39:33

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: agm005998571).

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 agm005998571
data_agm005998571
_cell_length_a     5.39574
_cell_length_b     5.39574
_cell_length_c     9.32861
_cell_angle_alpha  73.18970
_cell_angle_beta   73.18970
_cell_angle_gamma  59.99999
_cell_volume       221.70433
_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 0.62177 0.62177 0.13469 1.00000
  Y2 Y 0.01350 0.01350 0.95951 1.00000
  Y3 Y 0.49052 0.49052 0.52844 1.00000
  Pt1 Pt 0.56243 0.05761 0.81752 1.00000
  Pt2 Pt 0.06134 0.56161 0.31570 1.00000
  Pt3 Pt 0.56243 0.56243 0.81752 1.00000
  Pt4 Pt 0.06134 0.06134 0.31570 1.00000
  Pt5 Pt 0.81090 0.81090 0.56730 1.00000
  Pt6 Pt 0.31137 0.31137 0.06588 1.00000
  Pt7 Pt 0.05761 0.56243 0.81752 1.00000
  Pt8 Pt 0.56161 0.06134 0.31570 1.00000
  Rh1 Rh 0.13517 0.13517 0.59450 1.00000
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