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Na2(PmPb)5

Alexandria ALEX

Alex-ID: agm003374438 · Space group: R-3m (#166)

Basic Information

Formula
Na2(PmPb)5
Alex-ID
agm003374438
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
364.55
ų
Cell a
5.2231
Å
Cell b
5.2176
Å
Cell c
15.7392
Å
α angle
99.48
°
β angle
90.00
°
γ angle
120.03
°

Composition

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

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.3611
eV/atom
Corrected total energy
-49.2666
eV
Raw total energy
-49.2666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

NaPmPb2 Pm5Pb4 NaPmPb

Computed at

2022-02-08 20:06:19.563669

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: agm003374438).

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 agm003374438
data_agm003374438
_cell_length_a     5.22308
_cell_length_b     5.21763
_cell_length_c     15.73923
_cell_angle_alpha  99.48173
_cell_angle_beta   90.00000
_cell_angle_gamma  120.03455
_cell_volume       364.54756
_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 0.93162 0.86324 0.79277 1.00000
  Na2 Na 0.06838 0.13676 0.20723 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.69521 0.39042 0.08681 1.00000
  Pm3 Pm 0.77770 0.55540 0.33494 1.00000
  Pm4 Pm 0.22230 0.44460 0.66506 1.00000
  Pm5 Pm 0.30479 0.60958 0.91319 1.00000
  Pb1 Pb 0.13980 0.27959 0.42032 1.00000
  Pb2 Pb 0.59486 0.18971 0.78291 1.00000
  Pb3 Pb 0.40514 0.81029 0.21709 1.00000
  Pb4 Pb 0.86020 0.72041 0.57968 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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