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Pr(HoPb)2

Alexandria ALEX

Alex-ID: agm003399993 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr(HoPb)2
Alex-ID
agm003399993
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
315.88
ų
Cell a
4.0412
Å
Cell b
5.7977
Å
Cell c
13.5501
Å
α angle
95.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(HoPb)2
Pr
2.00 · 20.0%
Ho
4.00 · 40.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2980
eV/atom
Formation energy
-0.2556
eV/atom
Corrected total energy
-45.2710
eV
Raw total energy
-45.2710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
12.7523
Total magnetisation
0.1855
μB

Additional Information

Prototype ID

AB2C2_1384_spg11

Decomposition

Pr2Ho3Pb4 Pr3Ho2Pb3 Ho5Pb3

Computed at

2022-02-11 18:48:57.173886

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: agm003399993).

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 agm003399993
data_agm003399993
_cell_length_a     4.04115
_cell_length_b     5.79772
_cell_length_c     13.55005
_cell_angle_alpha  95.74702
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.87505
_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 0.71762 0.25750 1.00000
  Pr2 Pr 0.75000 0.28238 0.74250 1.00000
  Ho1 Ho 0.25000 0.82449 0.89289 1.00000
  Ho2 Ho 0.75000 0.17551 0.10711 1.00000
  Ho3 Ho 0.25000 0.25175 0.52776 1.00000
  Ho4 Ho 0.75000 0.74825 0.47224 1.00000
  Pb1 Pb 0.25000 0.77061 0.66253 1.00000
  Pb2 Pb 0.75000 0.22939 0.33747 1.00000
  Pb3 Pb 0.25000 0.32642 0.94135 1.00000
  Pb4 Pb 0.75000 0.67358 0.05865 1.00000
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