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Na7SrPb5

Alexandria ALEX

Alex-ID: agm003679999 · Space group: Imm2 (#44)

Basic Information

Formula
Na7SrPb5
Alex-ID
agm003679999
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
419.58
ų
Cell a
6.9080
Å
Cell b
8.5250
Å
Cell c
8.5250
Å
α angle
81.27
°
β angle
66.10
°
γ angle
66.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7SrPb5
Na
7.00 · 53.8%
Sr
1.00 · 7.7%
Pb
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.1495
eV/atom
Corrected total energy
-31.4075
eV
Raw total energy
-31.4075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Na5Pb2 SrPb NaPb

Computed at

2022-04-10 07:26:48.243143

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: agm003679999).

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 agm003679999
data_agm003679999
_cell_length_a     6.90795
_cell_length_b     8.52502
_cell_length_c     8.52502
_cell_angle_alpha  81.27051
_cell_angle_beta   66.09900
_cell_angle_gamma  66.09900
_cell_volume       419.58459
_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 0.69052 0.30948 0.30948 1.00000
  Na2 Na 0.36922 0.63078 0.63078 1.00000
  Na3 Na 0.98002 0.36140 0.67856 1.00000
  Na4 Na 0.98002 0.67856 0.36140 1.00000
  Na5 Na 0.28257 0.21743 0.21743 1.00000
  Na6 Na 0.49659 0.79200 0.21483 1.00000
  Na7 Na 0.49659 0.21483 0.79200 1.00000
  Sr1 Sr 0.04423 0.95577 0.95577 1.00000
  Pb1 Pb 0.47559 0.00852 0.51317 1.00000
  Pb2 Pb 0.00271 0.00852 0.51317 1.00000
  Pb3 Pb 0.47559 0.51317 0.00852 1.00000
  Pb4 Pb 0.00271 0.51317 0.00852 1.00000
  Pb5 Pb 0.70366 0.79634 0.79634 1.00000
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