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Na2(AcPb)5

Alexandria ALEX

Alex-ID: agm003374437 · Space group: C2/m (#12)

Basic Information

Formula
Na2(AcPb)5
Alex-ID
agm003374437
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
435.32
ų
Cell a
5.1576
Å
Cell b
7.1922
Å
Cell c
14.2264
Å
α angle
115.91
°
β angle
90.00
°
γ angle
111.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2(AcPb)5
Na
2.00 · 16.7%
Ac
5.00 · 41.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
-0.3121
eV/atom
Corrected total energy
-45.4673
eV
Raw total energy
-45.4673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_48_spg12

Decomposition

NaAcPb Ac3Pb4 Ac5Pb4

Computed at

2022-02-08 20:00:33.146892

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: agm003374437).

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 agm003374437
data_agm003374437
_cell_length_a     5.15759
_cell_length_b     7.19219
_cell_length_c     14.22643
_cell_angle_alpha  115.91373
_cell_angle_beta   90.00000
_cell_angle_gamma  111.01146
_cell_volume       435.31522
_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 0.05540 0.11079 0.77043 1.00000
  Na2 Na 0.94460 0.88921 0.22957 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.65789 0.31577 0.00742 1.00000
  Ac3 Ac 0.67134 0.34268 0.28209 1.00000
  Ac4 Ac 0.32866 0.65732 0.71791 1.00000
  Ac5 Ac 0.34211 0.68423 0.99258 1.00000
  Pb1 Pb 0.15927 0.31853 0.45004 1.00000
  Pb2 Pb 0.69338 0.38676 0.78429 1.00000
  Pb3 Pb 0.30662 0.61324 0.21571 1.00000
  Pb4 Pb 0.84073 0.68147 0.54996 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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