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Ho6Ga2Pb

Alexandria ALEX

Alex-ID: agm005804520 · Space group: Immm (#71)

Basic Information

Formula
Ho6Ga2Pb
Alex-ID
agm005804520
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
491.47
ų
Cell a
8.6301
Å
Cell b
8.6301
Å
Cell c
8.6301
Å
α angle
104.01
°
β angle
112.33
°
γ angle
112.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Ga2Pb
Ho
12.00 · 66.7%
Ga
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.4285
eV/atom
Corrected total energy
-82.1893
eV
Raw total energy
-82.1893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
13.7247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Ho5Ga2Pb Ho

Computed at

2023-07-07 04:45:14.027874

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: agm005804520).

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 agm005804520
data_agm005804520
_cell_length_a     8.63012
_cell_length_b     8.63012
_cell_length_c     8.63012
_cell_angle_alpha  104.00804
_cell_angle_beta   112.33020
_cell_angle_gamma  112.20973
_cell_volume       491.46777
_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 0.53595 0.72072 0.81524 1.00000
  Ho2 Ho 0.46405 0.27928 0.18476 1.00000
  Ho3 Ho 0.09452 0.27928 0.81524 1.00000
  Ho4 Ho 0.90548 0.72072 0.18476 1.00000
  Ho5 Ho 0.79454 0.76084 0.55538 1.00000
  Ho6 Ho 0.20546 0.23916 0.44462 1.00000
  Ho7 Ho 0.20546 0.76084 0.96630 1.00000
  Ho8 Ho 0.79454 0.23916 0.03370 1.00000
  Ho9 Ho 0.70103 0.38054 0.67950 1.00000
  Ho10 Ho 0.29897 0.61946 0.32050 1.00000
  Ho11 Ho 0.29897 0.97847 0.67950 1.00000
  Ho12 Ho 0.70103 0.02153 0.32050 1.00000
  Ga1 Ga 0.50000 0.38009 0.88009 1.00000
  Ga2 Ga 0.50000 0.61991 0.11991 1.00000
  Ga3 Ga 0.64431 0.00000 0.64431 1.00000
  Ga4 Ga 0.35569 1.00000 0.35569 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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