Navigation

HEAS Data Platform · Materials Science Database

Na4HoPb12

Alexandria ALEX

Alex-ID: agm099564013 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Na4HoPb12
Alex-ID
agm099564013
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
550.89
ų
Cell a
9.9721
Å
Cell b
9.9721
Å
Cell c
5.5397
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4HoPb12
Na
4.00 · 23.5%
Ho
1.00 · 5.9%
Pb
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
-0.0153
eV/atom
Corrected total energy
-54.6148
eV
Raw total energy
-54.6148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_503_spg1

Decomposition

NaPb3 HoPb2 NaPb

Computed at

2025-04-16 11:48:02

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: agm099564013).

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 agm099564013
data_agm099564013
_cell_length_a     9.97213
_cell_length_b     9.97213
_cell_length_c     5.53974
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       550.89042
_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
  Na1 Na 0.76099 0.76099 0.00000 1.00000
  Na2 Na 0.23901 0.76099 0.00000 1.00000
  Na3 Na 0.76099 0.23901 0.00000 1.00000
  Na4 Na 0.23901 0.23901 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.69145 0.50000 1.00000
  Pb2 Pb 0.50000 0.73753 0.50000 1.00000
  Pb3 Pb 0.00000 0.30855 0.50000 1.00000
  Pb4 Pb 0.50000 0.26247 0.50000 1.00000
  Pb5 Pb 0.69145 0.00000 0.50000 1.00000
  Pb6 Pb 0.30855 0.00000 0.50000 1.00000
  Pb7 Pb 0.73753 0.50000 0.50000 1.00000
  Pb8 Pb 0.26247 0.50000 0.50000 1.00000
  Pb9 Pb 0.00000 0.00000 0.00000 1.00000
  Pb10 Pb 0.50000 0.00000 0.00000 1.00000
  Pb11 Pb 0.00000 0.50000 0.00000 1.00000
  Pb12 Pb 0.50000 0.50000 0.00000 1.00000
Get direct link