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NaDy(HfPb2)2

Alexandria ALEX

Alex-ID: agm012686802 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaDy(HfPb2)2
Alex-ID
agm012686802
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.78
ų
Cell a
8.9201
Å
Cell b
8.9201
Å
Cell c
8.9201
Å
α angle
34.75
°
β angle
34.75
°
γ angle
34.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDy(HfPb2)2
Na
1.00 · 12.5%
Dy
1.00 · 12.5%
Hf
2.00 · 25.0%
Pb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2557
eV/atom
Formation energy
0.0546
eV/atom
Corrected total energy
-40.2262
eV
Raw total energy
-40.2262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
8.6292
Total magnetisation
0.3792
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

DyPb2 NaPb Hf2Pb

Computed at

2024-05-30 04:37:29.698878

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: agm012686802).

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 agm012686802
data_agm012686802
_cell_length_a     8.92010
_cell_length_b     8.92010
_cell_length_c     8.92010
_cell_angle_alpha  34.74773
_cell_angle_beta   34.74773
_cell_angle_gamma  34.74773
_cell_volume       205.78353
_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 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.73988 0.73988 0.73988 1.00000
  Hf2 Hf 0.26012 0.26012 0.26012 1.00000
  Pb1 Pb 0.38120 0.38120 0.38120 1.00000
  Pb2 Pb 0.86661 0.86661 0.86661 1.00000
  Pb3 Pb 0.13339 0.13339 0.13339 1.00000
  Pb4 Pb 0.61880 0.61880 0.61880 1.00000
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