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Ca5NdPb6

Alexandria ALEX

Alex-ID: agm006116641 · Space group: Immm (#71)

Basic Information

Formula
Ca5NdPb6
Alex-ID
agm006116641
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
361.88
ų
Cell a
5.1127
Å
Cell b
9.1489
Å
Cell c
9.3404
Å
α angle
60.68
°
β angle
74.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5NdPb6
Pb
6.00 · 50.0%
Ca
5.00 · 41.7%
Nd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.5188
eV/atom
Corrected total energy
-43.2579
eV
Raw total energy
-43.2579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

NdPb CaPb

Computed at

2023-08-19 21:36:08.071909

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: agm006116641).

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 agm006116641
data_agm006116641
_cell_length_a     5.11267
_cell_length_b     9.14893
_cell_length_c     9.34040
_cell_angle_alpha  60.67520
_cell_angle_beta   74.20822
_cell_angle_gamma  89.99960
_cell_volume       361.88381
_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
  Pb1 Pb 0.83459 0.58501 0.33139 1.00000
  Pb2 Pb 0.83459 0.08362 0.33136 1.00000
  Pb3 Pb 0.50000 0.75137 0.00003 1.00000
  Pb4 Pb 0.50000 0.24863 0.99997 1.00000
  Pb5 Pb 0.16541 0.91638 0.66864 1.00000
  Pb6 Pb 0.16541 0.41499 0.66861 1.00000
  Ca1 Ca 0.67121 0.17118 0.65759 1.00000
  Ca2 Ca 0.33357 0.33344 0.33309 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.66643 0.66656 0.66691 1.00000
  Ca5 Ca 0.32879 0.82882 0.34241 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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