Navigation

HEAS Data Platform · Materials Science Database

Ho6Pb3C

Alexandria ALEX

Alex-ID: agm003576397 · Space group: C2/m (#12)

Basic Information

Formula
Ho6Pb3C
Alex-ID
agm003576397
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.93
ų
Cell a
7.4742
Å
Cell b
6.7524
Å
Cell c
6.7524
Å
α angle
60.00
°
β angle
74.60
°
γ angle
74.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Pb3C
Ho
6.00 · 60.0%
Pb
3.00 · 30.0%
C
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2350
eV/atom
Formation energy
-0.3119
eV/atom
Corrected total energy
-50.9388
eV
Raw total energy
-50.9388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
7.4005
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C6_350_spg12

Decomposition

Ho7Pb3C2 Ho5Pb3

Computed at

2022-03-28 06:32:41.600857

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: agm003576397).

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 agm003576397
data_agm003576397
_cell_length_a     7.47421
_cell_length_b     6.75241
_cell_length_c     6.75241
_cell_angle_alpha  60.00460
_cell_angle_beta   74.60396
_cell_angle_gamma  74.60396
_cell_volume       280.93218
_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 0.36987 0.15250 0.64914 1.00000
  Ho2 Ho 0.63013 0.35086 0.84750 1.00000
  Ho3 Ho 0.63013 0.84750 0.35086 1.00000
  Ho4 Ho 0.36987 0.64914 0.15250 1.00000
  Ho5 Ho 0.19588 0.67179 0.67179 1.00000
  Ho6 Ho 0.80412 0.32821 0.32821 1.00000
  Pb1 Pb 0.25481 0.18458 0.18458 1.00000
  Pb2 Pb 0.74519 0.81542 0.81542 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
Get direct link