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Na2Y2Pb3

Alexandria ALEX

Alex-ID: agm009852215 · Space group: Cmcm (#63)

Basic Information

Formula
Na2Y2Pb3
Alex-ID
agm009852215
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
431.65
ų
Cell a
13.0890
Å
Cell b
13.0890
Å
Cell c
9.5196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
164.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Y2Pb3
Na
4.00 · 28.6%
Y
4.00 · 28.6%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.3028
eV/atom
Corrected total energy
-57.6179
eV
Raw total energy
-57.6179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0539
eV
DOS at Fermi level
6.8886
Total magnetisation
0.0539
μB

Additional Information

Prototype ID

A2B2C3_58_spg12

Decomposition

Na5Pb2 Y5Pb4 NaPb

Computed at

2024-03-31 04:15:57

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: agm009852215).

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 agm009852215
data_agm009852215
_cell_length_a     13.08904
_cell_length_b     13.08904
_cell_length_c     9.51957
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  164.65286
_cell_volume       431.65022
_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 0.68711 0.31289 0.42791 1.00000
  Na2 Na 0.31289 0.68711 0.57209 1.00000
  Na3 Na 0.31289 0.68711 0.92791 1.00000
  Na4 Na 0.68711 0.31289 0.07209 1.00000
  Y1 Y 0.12261 0.87739 0.75000 1.00000
  Y2 Y 0.87739 0.12261 0.25000 1.00000
  Y3 Y 0.98281 0.01719 0.75000 1.00000
  Y4 Y 0.01719 0.98281 0.25000 1.00000
  Pb1 Pb 0.27226 0.72774 0.25000 1.00000
  Pb2 Pb 0.72774 0.27226 0.75000 1.00000
  Pb3 Pb 0.56437 0.43563 0.99279 1.00000
  Pb4 Pb 0.43563 0.56437 0.00721 1.00000
  Pb5 Pb 0.43563 0.56437 0.49279 1.00000
  Pb6 Pb 0.56437 0.43563 0.50721 1.00000
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