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Dy3PtRh2

Alexandria ALEX

Alex-ID: agm017408693 · Space group: Cmmm (#65)

Basic Information

Formula
Dy3PtRh2
Alex-ID
agm017408693
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
245.81
ų
Cell a
7.6272
Å
Cell b
7.6272
Å
Cell c
7.0277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3PtRh2
Dy
6.00 · 50.0%
Pt
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.9874
eV/atom
Corrected total energy
-81.0532
eV
Raw total energy
-81.0532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
5.7513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

DyPt DyRh

Computed at

2025-04-15 08:29:55

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: agm017408693).

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 agm017408693
data_agm017408693
_cell_length_a     7.62723
_cell_length_b     7.62723
_cell_length_c     7.02771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.04004
_cell_volume       245.81464
_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
  Dy1 Dy 0.33413 0.66587 0.24851 1.00000
  Dy2 Dy 0.00000 0.00000 0.75128 1.00000
  Dy3 Dy 0.66587 0.33413 0.75149 1.00000
  Dy4 Dy 0.33413 0.66587 0.75149 1.00000
  Dy5 Dy 0.66587 0.33413 0.24851 1.00000
  Dy6 Dy 0.00000 0.00000 0.24872 1.00000
  Pt1 Pt 0.83570 0.16430 0.50000 1.00000
  Pt2 Pt 0.16430 0.83570 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.83241 0.16759 0.00000 1.00000
  Rh4 Rh 0.16759 0.83241 0.00000 1.00000
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