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Pr5Ho3Cd2

Alexandria ALEX

Alex-ID: agm003344147 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pr5Ho3Cd2
Alex-ID
agm003344147
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
645.53
ų
Cell a
7.0465
Å
Cell b
12.1867
Å
Cell c
12.1867
Å
α angle
40.42
°
β angle
73.20
°
γ angle
73.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Ho3Cd2
Pr
10.00 · 50.0%
Ho
6.00 · 30.0%
Cd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1518
eV/atom
Formation energy
0.0230
eV/atom
Corrected total energy
-78.5443
eV
Raw total energy
-78.5443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
22.7124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_69_spg72

Decomposition

Ho2Cd Pr PrCd

Computed at

2022-01-30 10:58:18.364304

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: agm003344147).

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 agm003344147
data_agm003344147
_cell_length_a     7.04652
_cell_length_b     12.18670
_cell_length_c     12.18670
_cell_angle_alpha  40.41923
_cell_angle_beta   73.19553
_cell_angle_gamma  73.19552
_cell_volume       645.53418
_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 0.25000 0.50000 0.50000 1.00000
  Pr2 Pr 0.75000 0.50000 0.50000 1.00000
  Pr3 Pr 0.41394 0.83606 0.83606 1.00000
  Pr4 Pr 0.08606 0.16394 0.16394 1.00000
  Pr5 Pr 0.58606 0.16394 0.16394 1.00000
  Pr6 Pr 0.91394 0.83606 0.83606 1.00000
  Pr7 Pr 0.21557 0.45065 0.11822 1.00000
  Pr8 Pr 0.78443 0.54935 0.88178 1.00000
  Pr9 Pr 0.71557 0.11822 0.45065 1.00000
  Pr10 Pr 0.28443 0.88178 0.54935 1.00000
  Ho1 Ho 0.25000 0.00000 0.00000 1.00000
  Ho2 Ho 0.75000 0.00000 0.00000 1.00000
  Ho3 Ho 0.38127 0.43721 0.80025 1.00000
  Ho4 Ho 0.61873 0.56279 0.19975 1.00000
  Ho5 Ho 0.88127 0.80025 0.43721 1.00000
  Ho6 Ho 0.11873 0.19975 0.56279 1.00000
  Cd1 Cd 0.07445 0.67463 0.17647 1.00000
  Cd2 Cd 0.92555 0.32537 0.82353 1.00000
  Cd3 Cd 0.57445 0.17647 0.67463 1.00000
  Cd4 Cd 0.42555 0.82353 0.32537 1.00000
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