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Ho8AsPb6

Alexandria ALEX

Alex-ID: agm072944652 · Space group: R-3 (#148)

Basic Information

Formula
Ho8AsPb6
Alex-ID
agm072944652
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
439.31
ų
Cell a
7.9307
Å
Cell b
7.9307
Å
Cell c
7.9307
Å
α angle
72.15
°
β angle
72.15
°
γ angle
72.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8AsPb6
Ho
8.00 · 53.3%
As
1.00 · 6.7%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-0.5348
eV/atom
Corrected total energy
-71.5504
eV
Raw total energy
-71.5504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.1296
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Ho10AsPb6 HoAs HoPb

Computed at

2024-10-05 09:40:56.479197

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: agm072944652).

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 agm072944652
data_agm072944652
_cell_length_a     7.93069
_cell_length_b     7.93069
_cell_length_c     7.93069
_cell_angle_alpha  72.14798
_cell_angle_beta   72.14798
_cell_angle_gamma  72.14798
_cell_volume       439.31479
_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 0.28632 0.28632 0.28632 1.00000
  Ho2 Ho 0.71368 0.71368 0.71368 1.00000
  Ho3 Ho 0.85231 0.09192 0.33650 1.00000
  Ho4 Ho 0.33650 0.85231 0.09192 1.00000
  Ho5 Ho 0.09192 0.33650 0.85231 1.00000
  Ho6 Ho 0.14769 0.90808 0.66350 1.00000
  Ho7 Ho 0.66350 0.14769 0.90808 1.00000
  Ho8 Ho 0.90808 0.66350 0.14769 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.12197 0.64340 0.45837 1.00000
  Pb2 Pb 0.45837 0.12197 0.64340 1.00000
  Pb3 Pb 0.64340 0.45837 0.12197 1.00000
  Pb4 Pb 0.87803 0.35660 0.54163 1.00000
  Pb5 Pb 0.54163 0.87803 0.35660 1.00000
  Pb6 Pb 0.35660 0.54163 0.87803 1.00000
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