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HEAS Data Platform · Materials Science Database

NaY5Pb6

Alexandria ALEX

Alex-ID: agm006136398 · Space group: Cmmm (#65)

Basic Information

Formula
NaY5Pb6
Alex-ID
agm006136398
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
338.23
ų
Cell a
4.9881
Å
Cell b
8.9513
Å
Cell c
7.9785
Å
α angle
90.00
°
β angle
108.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaY5Pb6
Y
5.00 · 41.7%
Na
1.00 · 8.3%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.4241
eV/atom
Corrected total energy
-60.9733
eV
Raw total energy
-60.9733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
6.4819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

Y5Pb4 YPb2 NaPb

Computed at

2023-09-18 01:05:16.344079

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: agm006136398).

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 agm006136398
data_agm006136398
_cell_length_a     4.98805
_cell_length_b     8.95131
_cell_length_c     7.97853
_cell_angle_alpha  89.99975
_cell_angle_beta   108.29370
_cell_angle_gamma  90.00015
_cell_volume       338.23404
_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
  Y1 Y 0.66257 0.50000 0.32614 1.00000
  Y2 Y 0.34000 0.00000 0.67959 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.66000 1.00000 0.32041 1.00000
  Y5 Y 0.33743 0.50000 0.67386 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.83227 0.75084 0.66302 1.00000
  Pb2 Pb 0.83226 0.24916 0.66301 1.00000
  Pb3 Pb 0.50000 0.24836 0.00000 1.00000
  Pb4 Pb 0.50000 0.75164 1.00000 1.00000
  Pb5 Pb 0.16774 0.75084 0.33699 1.00000
  Pb6 Pb 0.16773 0.24916 0.33698 1.00000
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