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Ho2Zr2Pb3

Alexandria ALEX

Alex-ID: agm010035753 · Space group: R-3m (#166)

Basic Information

Formula
Ho2Zr2Pb3
Alex-ID
agm010035753
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.13
ų
Cell a
5.1323
Å
Cell b
5.1323
Å
Cell c
8.6358
Å
α angle
72.71
°
β angle
72.71
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Zr2Pb3
Ho
2.00 · 28.6%
Zr
2.00 · 28.6%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1920
eV/atom
Formation energy
-0.2200
eV/atom
Corrected total energy
-38.9187
eV
Raw total energy
-38.9187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.9723
Total magnetisation
1.5797
μB

Additional Information

Prototype ID

A2B2C3_247_spg12

Decomposition

Zr5Pb3 Ho4Zr2Pb5 Ho3Zr2Pb3

Computed at

2024-04-06 15:07:00

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: agm010035753).

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 agm010035753
data_agm010035753
_cell_length_a     5.13226
_cell_length_b     5.13226
_cell_length_c     8.63584
_cell_angle_alpha  72.71435
_cell_angle_beta   72.71435
_cell_angle_gamma  60.05646
_cell_volume       185.13370
_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
  Ho1 Ho 0.71614 0.71614 0.85189 1.00000
  Ho2 Ho 0.28386 0.28386 0.14811 1.00000
  Zr1 Zr 0.14626 0.14626 0.56125 1.00000
  Zr2 Zr 0.85374 0.85374 0.43875 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.56391 0.56391 0.30773 1.00000
  Pb3 Pb 0.43609 0.43609 0.69227 1.00000
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