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DyPRh2

Alexandria ALEX

Alex-ID: agm005752408 · Space group: Cmcm (#63)

Basic Information

Formula
DyPRh2
Alex-ID
agm005752408
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
272.39
ų
Cell a
4.0739
Å
Cell b
8.0174
Å
Cell c
8.6226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPRh2
Dy
4.00 · 25.0%
P
4.00 · 25.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.9811
eV/atom
Corrected total energy
-114.5629
eV
Raw total energy
-114.5629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
12.7967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7722_spg63

Decomposition

Dy3P4Rh7 DyPRh Dy2PRh6

Computed at

2023-07-13 08:03:11.074691

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: agm005752408).

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 agm005752408
data_agm005752408
_cell_length_a     4.07394
_cell_length_b     8.01740
_cell_length_c     8.62261
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.71841
_cell_volume       272.39389
_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 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.69373 0.38746 0.25000 1.00000
  Dy4 Dy 0.30627 0.61254 0.75000 1.00000
  P1 P 0.85793 0.71587 0.51718 1.00000
  P2 P 0.14207 0.28413 0.01718 1.00000
  P3 P 0.85793 0.71587 0.98282 1.00000
  P4 P 0.14207 0.28413 0.48282 1.00000
  Rh1 Rh 0.11282 0.22564 0.75000 1.00000
  Rh2 Rh 0.06232 0.12464 0.25000 1.00000
  Rh3 Rh 0.88718 0.77436 0.25000 1.00000
  Rh4 Rh 0.93768 0.87536 0.75000 1.00000
  Rh5 Rh 0.30051 0.60101 0.42106 1.00000
  Rh6 Rh 0.69949 0.39899 0.57894 1.00000
  Rh7 Rh 0.69949 0.39899 0.92106 1.00000
  Rh8 Rh 0.30051 0.60101 0.07894 1.00000
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