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Ho4BiPbC

Alexandria ALEX

Alex-ID: agm067758131 · Space group: I4mm (#107)

Basic Information

Formula
Ho4BiPbC
Alex-ID
agm067758131
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
185.72
ų
Cell a
8.6656
Å
Cell b
8.6656
Å
Cell c
8.6656
Å
α angle
147.64
°
β angle
147.64
°
γ angle
46.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4BiPbC
Ho
4.00 · 57.1%
Bi
1.00 · 14.3%
Pb
1.00 · 14.3%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.6055
eV/atom
Corrected total energy
-39.3660
eV
Raw total energy
-39.3660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5255
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD4_88_spg107

Decomposition

Ho3PbC HoBi

Computed at

2024-11-09 14:15:50.375088

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: agm067758131).

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 agm067758131
data_agm067758131
_cell_length_a     8.66565
_cell_length_b     8.66565
_cell_length_c     8.66565
_cell_angle_alpha  147.64382
_cell_angle_beta   147.64382
_cell_angle_gamma  46.41143
_cell_volume       185.72081
_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 0.99850 0.49850 0.50000 1.00000
  Ho2 Ho 0.49850 0.99850 0.50000 1.00000
  Ho3 Ho 0.84577 0.84577 0.00000 1.00000
  Ho4 Ho 0.15439 0.15439 0.00000 1.00000
  Bi1 Bi 0.64455 0.64455 0.00000 1.00000
  Pb1 Pb 0.35599 0.35599 0.00000 1.00000
  C1 C 0.00229 0.00229 0.00000 1.00000
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