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Dy3Pt2Rh

Alexandria ALEX

Alex-ID: agm005707607 · Space group: Cmmm (#65)

Basic Information

Formula
Dy3Pt2Rh
Alex-ID
agm005707607
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
250.65
ų
Cell a
4.9180
Å
Cell b
7.7806
Å
Cell c
6.9042
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Pt2Rh
Dy
6.00 · 50.0%
Pt
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-1.0982
eV/atom
Corrected total energy
-79.8557
eV
Raw total energy
-79.8557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
4.2341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

DyPt DyRh

Computed at

2023-08-24 14:19:41.828355

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: agm005707607).

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 agm005707607
data_agm005707607
_cell_length_a     4.91801
_cell_length_b     7.78062
_cell_length_c     6.90417
_cell_angle_alpha  90.00011
_cell_angle_beta   90.00035
_cell_angle_gamma  71.57627
_cell_volume       250.64827
_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 0.83209 0.33585 0.75263 1.00000
  Dy2 Dy 0.49999 0.00000 0.24790 1.00000
  Dy3 Dy 0.16791 0.66415 0.24737 1.00000
  Dy4 Dy 0.83206 0.33585 0.24737 1.00000
  Dy5 Dy 0.16794 0.66415 0.75263 1.00000
  Dy6 Dy 0.50001 0.00000 0.75210 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.33482 0.33037 0.50000 1.00000
  Pt4 Pt 0.66518 0.66963 0.50000 1.00000
  Rh1 Rh 0.33067 0.33866 1.00000 1.00000
  Rh2 Rh 0.66933 0.66134 0.00000 1.00000
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