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Na2HoPb3

Alexandria ALEX

Alex-ID: agm034337549 · Space group: Cmmm (#65)

Basic Information

Formula
Na2HoPb3
Alex-ID
agm034337549
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.87
ų
Cell a
4.8537
Å
Cell b
4.6143
Å
Cell c
7.8453
Å
α angle
90.00
°
β angle
108.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2HoPb3
Na
2.00 · 33.3%
Ho
1.00 · 16.7%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.2373
eV/atom
Corrected total energy
-19.7653
eV
Raw total energy
-19.7653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

HoPb NaPb

Computed at

2025-04-14 03:49:53

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: agm034337549).

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 agm034337549
data_agm034337549
_cell_length_a     4.85367
_cell_length_b     4.61428
_cell_length_c     7.84531
_cell_angle_alpha  90.00000
_cell_angle_beta   108.24814
_cell_angle_gamma  90.00000
_cell_volume       166.86890
_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 0.82518 0.00000 0.64871 1.00000
  Na2 Na 0.17482 0.00000 0.35129 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.34137 0.50000 0.67796 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.65863 0.50000 0.32204 1.00000
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