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NaCa2Pb

Alexandria ALEX

Alex-ID: agm005779033 · Space group: Cmcm (#63)

Basic Information

Formula
NaCa2Pb
Alex-ID
agm005779033
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
254.01
ų
Cell a
5.5063
Å
Cell b
7.0401
Å
Cell c
7.0401
Å
α angle
68.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCa2Pb
Na
2.00 · 25.0%
Ca
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.3369
eV/atom
Corrected total energy
-20.7584
eV
Raw total energy
-20.7584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6611_spg6

Decomposition

Ca2Pb Na

Computed at

2023-07-14 16:38:12.769863

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: agm005779033).

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 agm005779033
data_agm005779033
_cell_length_a     5.50630
_cell_length_b     7.04006
_cell_length_c     7.04009
_cell_angle_alpha  68.55303
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.00962
_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 0.75000 0.86646 0.36642 1.00000
  Na2 Na 0.25000 0.13354 0.63358 1.00000
  Ca1 Ca 0.25000 0.15608 0.11346 1.00000
  Ca2 Ca 0.75000 0.84392 0.88654 1.00000
  Ca3 Ca 0.25000 0.61345 0.65605 1.00000
  Ca4 Ca 0.75000 0.38655 0.34395 1.00000
  Pb1 Pb 0.75000 0.34204 0.84205 1.00000
  Pb2 Pb 0.25000 0.65796 0.15795 1.00000
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