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Dy2Cd(PRh4)3

Alexandria ALEX

Alex-ID: agm004499299 · Space group: R-3m (#166)

Basic Information

Formula
Dy2Cd(PRh4)3
Alex-ID
agm004499299
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
294.68
ų
Cell a
6.6937
Å
Cell b
6.6937
Å
Cell c
6.6937
Å
α angle
83.59
°
β angle
83.59
°
γ angle
83.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Cd(PRh4)3
Dy
2.00 · 11.1%
Cd
1.00 · 5.6%
P
3.00 · 16.7%
Rh
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4229
eV/atom
Formation energy
-0.2662
eV/atom
Corrected total energy
-119.3703
eV
Raw total energy
-119.3703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_106_spg166

Decomposition

Dy2PRh6 Cd2Rh Rh PRh2

Computed at

2022-06-20 21:36:10.210916

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: agm004499299).

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 agm004499299
data_agm004499299
_cell_length_a     6.69368
_cell_length_b     6.69368
_cell_length_c     6.69368
_cell_angle_alpha  83.59325
_cell_angle_beta   83.59325
_cell_angle_gamma  83.59325
_cell_volume       294.68214
_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 0.62738 0.62738 0.62738 1.00000
  Dy2 Dy 0.37262 0.37262 0.37262 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.37053 0.37053 0.90445 1.00000
  Rh2 Rh 0.82350 0.82350 0.33561 1.00000
  Rh3 Rh 0.33561 0.82350 0.82350 1.00000
  Rh4 Rh 0.90445 0.37053 0.37053 1.00000
  Rh5 Rh 0.82350 0.33561 0.82350 1.00000
  Rh6 Rh 0.37053 0.90445 0.37053 1.00000
  Rh7 Rh 0.62947 0.62947 0.09555 1.00000
  Rh8 Rh 0.17650 0.17650 0.66439 1.00000
  Rh9 Rh 0.66439 0.17650 0.17650 1.00000
  Rh10 Rh 0.09555 0.62947 0.62947 1.00000
  Rh11 Rh 0.17650 0.66439 0.17650 1.00000
  Rh12 Rh 0.62947 0.09555 0.62947 1.00000
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