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Pr4Ho3PaSb8

Alexandria ALEX

Alex-ID: agm047504685 · Space group: R-3m (#166)

Basic Information

Formula
Pr4Ho3PaSb8
Alex-ID
agm047504685
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
501.84
ų
Cell a
8.9293
Å
Cell b
8.9293
Å
Cell c
8.9293
Å
α angle
59.86
°
β angle
59.86
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Ho3PaSb8
Pr
4.00 · 25.0%
Ho
3.00 · 18.8%
Pa
1.00 · 6.3%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.0706
eV/atom
Corrected total energy
-92.4786
eV
Raw total energy
-92.4786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
7.6137
Total magnetisation
0.4519
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr5PaSb6 Pa3Sb4 Pa3Sb HoSb

Computed at

2025-02-28 19:13:29

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: agm047504685).

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 agm047504685
data_agm047504685
_cell_length_a     8.92927
_cell_length_b     8.92927
_cell_length_c     8.92927
_cell_angle_alpha  59.86173
_cell_angle_beta   59.86173
_cell_angle_gamma  59.86173
_cell_volume       501.84300
_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
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.74467 0.24707 0.74467 1.00000
  Sb2 Sb 0.74467 0.74467 0.24707 1.00000
  Sb3 Sb 0.75418 0.75418 0.75418 1.00000
  Sb4 Sb 0.24707 0.74467 0.74467 1.00000
  Sb5 Sb 0.75293 0.25533 0.25533 1.00000
  Sb6 Sb 0.24582 0.24582 0.24582 1.00000
  Sb7 Sb 0.25533 0.25533 0.75293 1.00000
  Sb8 Sb 0.25533 0.75293 0.25533 1.00000
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