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HoCoPb3

Alexandria ALEX

Alex-ID: agm002265060 · Space group: Cm (#8)

Basic Information

Formula
HoCoPb3
Alex-ID
agm002265060
Elements
3
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
130.42
ų
Cell a
4.9866
Å
Cell b
4.9866
Å
Cell c
5.4987
Å
α angle
101.58
°
β angle
101.58
°
γ angle
93.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCoPb3
Pb
3.00 · 60.0%
Co
1.00 · 20.0%
Ho
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
-0.0240
eV/atom
Corrected total energy
-22.9474
eV
Raw total energy
-22.9474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
2.3737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_334_spg8

Decomposition

Ho2Pb5 Pb Co

Computed at

2018-12-21 12:00:30

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: agm002265060).

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 agm002265060
data_agm002265060
_cell_length_a     4.98656
_cell_length_b     4.98656
_cell_length_c     5.49874
_cell_angle_alpha  101.58257
_cell_angle_beta   101.58257
_cell_angle_gamma  93.76581
_cell_volume       130.41585
_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
  Pb1 Pb 0.62743 0.13312 0.17424 1.00000
  Pb2 Pb 0.73309 0.73309 0.63707 1.00000
  Pb3 Pb 0.13312 0.62743 0.17424 1.00000
  Co1 Co 0.09859 0.09859 0.02571 1.00000
  Ho1 Ho 0.21568 0.21568 0.60453 1.00000
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