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Ho2Zr3Pb4

Alexandria ALEX

Alex-ID: agm005685117 · Space group: P2_1/c (#14)

Basic Information

Formula
Ho2Zr3Pb4
Alex-ID
agm005685117
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
466.57
ų
Cell a
7.8225
Å
Cell b
7.9995
Å
Cell c
7.9878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Zr3Pb4
Ho
4.00 · 22.2%
Zr
6.00 · 33.3%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.3639
eV/atom
Corrected total energy
-105.8198
eV
Raw total energy
-105.8198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
14.4046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Zr5Pb3 Ho4Zr2Pb5 Zr5Pb4

Computed at

2023-06-29 08:41:17.910784

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: agm005685117).

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 agm005685117
data_agm005685117
_cell_length_a     7.82248
_cell_length_b     7.99950
_cell_length_c     7.98776
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.02228
_cell_volume       466.57227
_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 0.55173 0.18341 0.32962 1.00000
  Ho2 Ho 0.94827 0.81659 0.82962 1.00000
  Ho3 Ho 0.44827 0.81659 0.67038 1.00000
  Ho4 Ho 0.05173 0.18341 0.17038 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.74514 0.25277 0.82828 1.00000
  Zr4 Zr 0.75486 0.74723 0.32828 1.00000
  Zr5 Zr 0.25486 0.74723 0.17172 1.00000
  Zr6 Zr 0.24514 0.25277 0.67172 1.00000
  Pb1 Pb 0.84173 0.08506 0.53450 1.00000
  Pb2 Pb 0.65827 0.91494 0.03450 1.00000
  Pb3 Pb 0.15827 0.91494 0.46550 1.00000
  Pb4 Pb 0.34173 0.08506 0.96550 1.00000
  Pb5 Pb 0.85467 0.48127 0.14177 1.00000
  Pb6 Pb 0.64533 0.51873 0.64177 1.00000
  Pb7 Pb 0.14533 0.51873 0.85823 1.00000
  Pb8 Pb 0.35467 0.48127 0.35823 1.00000
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