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PrHo3Cd4

Alexandria ALEX

Alex-ID: agm048680195 · Space group: P4/mmm (#123)

Basic Information

Formula
PrHo3Cd4
Alex-ID
agm048680195
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
213.88
ų
Cell a
3.7369
Å
Cell b
3.7369
Å
Cell c
15.3158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo3Cd4
Pr
1.00 · 12.5%
Ho
3.00 · 37.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.3094
eV/atom
Corrected total energy
-24.6887
eV
Raw total energy
-24.6887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.6824
Total magnetisation
0.6321
μB

Additional Information

Prototype ID

AB3C4_311_spg25

Decomposition

HoCd PrCd

Computed at

2024-12-02 23:59:03

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: agm048680195).

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 agm048680195
data_agm048680195
_cell_length_a     3.73694
_cell_length_b     3.73694
_cell_length_c     15.31577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.87995
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.25695 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.74305 1.00000
  Cd1 Cd 0.50000 0.50000 0.86137 1.00000
  Cd2 Cd 0.50000 0.50000 0.13863 1.00000
  Cd3 Cd 0.50000 0.50000 0.37743 1.00000
  Cd4 Cd 0.50000 0.50000 0.62257 1.00000
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