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NaCe2Pb3

Alexandria ALEX

Alex-ID: agm034282277 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
NaCe2Pb3
Alex-ID
agm034282277
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
178.62
ų
Cell a
5.4952
Å
Cell b
5.4952
Å
Cell c
6.8301
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCe2Pb3
Na
1.00 · 16.7%
Ce
2.00 · 33.3%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-0.2917
eV/atom
Corrected total energy
-26.0622
eV
Raw total energy
-26.0622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3069
Total magnetisation
2.2360
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

CePb2 Na15Pb4 Ce5Pb4

Computed at

2025-04-13 16:48:10

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: agm034282277).

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 agm034282277
data_agm034282277
_cell_length_a     5.49523
_cell_length_b     5.49523
_cell_length_c     6.83010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       178.61949
_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 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.66667 0.33333 0.80645 1.00000
  Ce2 Ce 0.33333 0.66667 0.19355 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.66667 0.33333 0.32202 1.00000
  Pb3 Pb 0.33333 0.66667 0.67798 1.00000
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