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Ho7Pb4C

Alexandria ALEX

Alex-ID: agm003667096 · Space group: C2/m (#12)

Basic Information

Formula
Ho7Pb4C
Alex-ID
agm003667096
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.43
ų
Cell a
5.0312
Å
Cell b
9.3047
Å
Cell c
8.4608
Å
α angle
78.98
°
β angle
72.70
°
γ angle
74.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho7Pb4C
Ho
7.00 · 58.3%
Pb
4.00 · 33.3%
C
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3348
eV/atom
Formation energy
-0.2077
eV/atom
Corrected total energy
-58.5993
eV
Raw total energy
-58.5993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7371
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB4C7_98_spg12

Decomposition

Ho5Pb4 Ho5Pb3 Ho4Pb2C

Computed at

2022-04-08 16:20:24.881598

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: agm003667096).

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 agm003667096
data_agm003667096
_cell_length_a     5.03119
_cell_length_b     9.30470
_cell_length_c     8.46075
_cell_angle_alpha  78.97901
_cell_angle_beta   72.70299
_cell_angle_gamma  74.31447
_cell_volume       361.43026
_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 0.77405 0.86535 0.58655 1.00000
  Ho2 Ho 0.22595 0.13465 0.41345 1.00000
  Ho3 Ho 0.06067 0.75814 0.12052 1.00000
  Ho4 Ho 0.93933 0.24186 0.87948 1.00000
  Ho5 Ho 0.36349 0.54279 0.73024 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.63651 0.45721 0.26976 1.00000
  Pb1 Pb 0.58459 0.22018 0.61063 1.00000
  Pb2 Pb 0.41541 0.77982 0.38937 1.00000
  Pb3 Pb 0.72154 0.65174 0.90518 1.00000
  Pb4 Pb 0.27846 0.34826 0.09482 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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