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Ho3Ga2Pb3

Alexandria ALEX

Alex-ID: agm009647841 · Space group: Cmcm (#63)

Basic Information

Formula
Ho3Ga2Pb3
Alex-ID
agm009647841
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
412.96
ų
Cell a
6.1935
Å
Cell b
6.1935
Å
Cell c
16.0741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Ga2Pb3
Ho
6.00 · 37.5%
Ga
4.00 · 25.0%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-0.3791
eV/atom
Corrected total energy
-67.9033
eV
Raw total energy
-67.9033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_180_spg63

Decomposition

Ho3Ga5 HoPb2 HoPb

Computed at

2024-03-25 15:38:18.598583

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: agm009647841).

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 agm009647841
data_agm009647841
_cell_length_a     6.19348
_cell_length_b     6.19348
_cell_length_c     16.07411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.95260
_cell_volume       412.95792
_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 0.05320 0.94680 0.38808 1.00000
  Ho2 Ho 0.94680 0.05320 0.88808 1.00000
  Ho3 Ho 0.05320 0.94680 0.11192 1.00000
  Ho4 Ho 0.94680 0.05320 0.61192 1.00000
  Ho5 Ho 0.31519 0.68481 0.25000 1.00000
  Ho6 Ho 0.68481 0.31519 0.75000 1.00000
  Ga1 Ga 0.23176 0.76824 0.87220 1.00000
  Ga2 Ga 0.76824 0.23176 0.37220 1.00000
  Ga3 Ga 0.23176 0.76824 0.62780 1.00000
  Ga4 Ga 0.76824 0.23176 0.12780 1.00000
  Pb1 Pb 0.36848 0.63152 0.46514 1.00000
  Pb2 Pb 0.63152 0.36848 0.96514 1.00000
  Pb3 Pb 0.36848 0.63152 0.03486 1.00000
  Pb4 Pb 0.63152 0.36848 0.53486 1.00000
  Pb5 Pb 0.58263 0.41737 0.25000 1.00000
  Pb6 Pb 0.41737 0.58263 0.75000 1.00000
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