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Ca(NdPb)4

Alexandria ALEX

Alex-ID: agm003594879 · Space group: P4_2/n (#86)

Alexandria Database API

Basic Information

Formula
Ca(NdPb)4
Alex-ID
agm003594879
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
654.35
ų
Cell a
6.4661
Å
Cell b
10.0596
Å
Cell c
10.0596
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(NdPb)4
Ca
2.00 · 11.1%
Nd
8.00 · 44.4%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2482
eV/atom
Formation energy
-0.3254
eV/atom
Corrected total energy
-77.7069
eV
Raw total energy
-77.7069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
18.9826
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Nd5Pb4 Ca3(NdPb2)2

Computed at

2022-04-04 15:59:00.608374

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: agm003594879).

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 agm003594879
data_agm003594879
_cell_length_a     6.46613
_cell_length_b     10.05961
_cell_length_c     10.05961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       654.34505
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.38132 0.32583 0.90536 1.00000
  Nd2 Nd 0.88132 0.59464 0.82583 1.00000
  Nd3 Nd 0.38132 0.67417 0.09464 1.00000
  Nd4 Nd 0.11868 0.17417 0.59464 1.00000
  Nd5 Nd 0.61868 0.90536 0.67417 1.00000
  Nd6 Nd 0.11868 0.82583 0.40536 1.00000
  Nd7 Nd 0.88132 0.40536 0.17417 1.00000
  Nd8 Nd 0.61868 0.09464 0.32583 1.00000
  Pb1 Pb 0.61663 0.77563 0.37690 1.00000
  Pb2 Pb 0.61663 0.22437 0.62310 1.00000
  Pb3 Pb 0.11663 0.87690 0.72437 1.00000
  Pb4 Pb 0.88337 0.27563 0.87690 1.00000
  Pb5 Pb 0.88337 0.72437 0.12310 1.00000
  Pb6 Pb 0.38337 0.37690 0.22437 1.00000
  Pb7 Pb 0.38337 0.62310 0.77563 1.00000
  Pb8 Pb 0.11663 0.12310 0.27563 1.00000
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