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Pr2YHoCd4

Alexandria ALEX

Alex-ID: agm030906418 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr2YHoCd4
Alex-ID
agm030906418
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.23
ų
Cell a
9.3362
Å
Cell b
9.3362
Å
Cell c
9.3362
Å
α angle
33.62
°
β angle
33.62
°
γ angle
33.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2YHoCd4
Pr
2.00 · 25.0%
Y
1.00 · 12.5%
Ho
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.3093
eV/atom
Corrected total energy
-26.7781
eV
Raw total energy
-26.7781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
10.3151
Total magnetisation
1.3229
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

YHoCd2 PrCd

Computed at

2025-03-13 03:12:37

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: agm030906418).

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 agm030906418
data_agm030906418
_cell_length_a     9.33622
_cell_length_b     9.33622
_cell_length_c     9.33622
_cell_angle_alpha  33.61942
_cell_angle_beta   33.61942
_cell_angle_gamma  33.61942
_cell_volume       222.23280
_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
  Pr1 Pr 0.24968 0.24968 0.24968 1.00000
  Pr2 Pr 0.75032 0.75032 0.75032 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.62494 0.62494 0.62494 1.00000
  Cd2 Cd 0.12521 0.12521 0.12521 1.00000
  Cd3 Cd 0.87479 0.87479 0.87479 1.00000
  Cd4 Cd 0.37506 0.37506 0.37506 1.00000
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