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PrHo3Cd2

Alexandria ALEX

Alex-ID: agm005609369 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrHo3Cd2
Alex-ID
agm005609369
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
171.43
ų
Cell a
3.6827
Å
Cell b
3.6827
Å
Cell c
12.6396
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo3Cd2
Pr
1.00 · 16.7%
Ho
3.00 · 50.0%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.1992
eV/atom
Corrected total energy
-21.5617
eV
Raw total energy
-21.5617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
6.8852
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Ho2Cd Pr PrCd

Computed at

2023-08-07 09:05:14.362836

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: agm005609369).

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 agm005609369
data_agm005609369
_cell_length_a     3.68274
_cell_length_b     3.68274
_cell_length_c     12.63964
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.42618
_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 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.69989 1.00000
  Ho3 Ho 0.00000 0.00000 0.30011 1.00000
  Cd1 Cd 0.50000 0.50000 0.85028 1.00000
  Cd2 Cd 0.50000 0.50000 0.14972 1.00000
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