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Na8AcPb4

Alexandria ALEX

Alex-ID: agm097429781 · Space group: Pm (#6)

Basic Information

Formula
Na8AcPb4
Alex-ID
agm097429781
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
418.80
ų
Cell a
5.5423
Å
Cell b
8.6118
Å
Cell c
9.9884
Å
α angle
118.54
°
β angle
90.01
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8AcPb4
Na
8.00 · 61.5%
Ac
1.00 · 7.7%
Pb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.1803
eV/atom
Corrected total energy
-31.8385
eV
Raw total energy
-31.8385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2065_spg8

Decomposition

Na5Pb2 Ac3Pb4 Na15Pb4

Computed at

2025-06-17 00:12:11

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: agm097429781).

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 agm097429781
data_agm097429781
_cell_length_a     5.54225
_cell_length_b     8.61180
_cell_length_c     9.98838
_cell_angle_alpha  118.54054
_cell_angle_beta   90.01276
_cell_angle_gamma  89.98248
_cell_volume       418.80052
_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 0.76921 0.14790 0.31216 1.00000
  Na2 Na 0.26901 0.19756 0.56846 1.00000
  Na3 Na 0.76887 0.52409 0.19737 1.00000
  Na4 Na 0.26937 0.65779 0.83419 1.00000
  Na5 Na 0.26902 0.45142 0.37177 1.00000
  Na6 Na 0.76926 0.40866 0.80352 1.00000
  Na7 Na 0.26874 0.78917 0.23767 1.00000
  Na8 Na 0.26944 0.86313 0.62991 1.00000
  Ac1 Ac 0.76948 0.04393 0.89349 1.00000
  Pb1 Pb 0.26957 0.06222 0.10228 1.00000
  Pb2 Pb 0.76932 0.91482 0.49363 1.00000
  Pb3 Pb 0.26930 0.33664 0.96373 1.00000
  Pb4 Pb 0.76942 0.60265 0.59182 1.00000
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