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Ho2Zr3Pb8

Alexandria ALEX

Alex-ID: agm010228034 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Zr3Pb8
Alex-ID
agm010228034
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.15
ų
Cell a
5.0910
Å
Cell b
8.5117
Å
Cell c
9.5439
Å
α angle
94.30
°
β angle
74.42
°
γ angle
107.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Zr3Pb8
Ho
2.00 · 15.4%
Zr
3.00 · 23.1%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
-0.1123
eV/atom
Corrected total energy
-65.9280
eV
Raw total energy
-65.9280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0684
eV
DOS at Fermi level
8.1135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_599_spg2

Decomposition

Ho2Pb5 Zr5Pb4 Pb

Computed at

2024-03-11 16:47:15.980901

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: agm010228034).

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 agm010228034
data_agm010228034
_cell_length_a     5.09099
_cell_length_b     8.51168
_cell_length_c     9.54394
_cell_angle_alpha  94.30431
_cell_angle_beta   74.42161
_cell_angle_gamma  107.39400
_cell_volume       380.15029
_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 0.42745 0.13773 0.78396 1.00000
  Ho2 Ho 0.57255 0.86227 0.21604 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.16811 0.71921 0.88351 1.00000
  Zr3 Zr 0.83189 0.28079 0.11649 1.00000
  Pb1 Pb 0.03100 0.35977 0.79906 1.00000
  Pb2 Pb 0.96900 0.64023 0.20094 1.00000
  Pb3 Pb 0.77440 0.90971 0.86176 1.00000
  Pb4 Pb 0.22560 0.09029 0.13824 1.00000
  Pb5 Pb 0.62464 0.19531 0.44254 1.00000
  Pb6 Pb 0.29057 0.43832 0.35363 1.00000
  Pb7 Pb 0.70943 0.56168 0.64637 1.00000
  Pb8 Pb 0.37536 0.80469 0.55746 1.00000
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