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K2Nd5Pb2

Alexandria ALEX

Alex-ID: agm008807464 · Space group: Cmce (#64)

Basic Information

Formula
K2Nd5Pb2
Alex-ID
agm008807464
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
776.33
ų
Cell a
12.0882
Å
Cell b
12.0882
Å
Cell c
8.2658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Nd5Pb2
K
4.00 · 22.2%
Nd
10.00 · 55.6%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3011
eV/atom
Formation energy
-0.0175
eV/atom
Corrected total energy
-67.2814
eV
Raw total energy
-67.2814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
23.9802
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Nd5Pb3 K Nd

Computed at

2024-07-10 05:31:09.487389

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: agm008807464).

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 agm008807464
data_agm008807464
_cell_length_a     12.08824
_cell_length_b     12.08824
_cell_length_c     8.26582
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.00363
_cell_volume       776.33034
_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
  K1 K 0.27146 0.72854 0.00000 1.00000
  K2 K 0.77146 0.22854 0.50000 1.00000
  K3 K 0.72854 0.27146 0.00000 1.00000
  K4 K 0.22854 0.77146 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.73456 0.92928 0.16838 1.00000
  Nd4 Nd 0.07072 0.26544 0.83162 1.00000
  Nd5 Nd 0.57072 0.76544 0.66838 1.00000
  Nd6 Nd 0.23456 0.42928 0.33162 1.00000
  Nd7 Nd 0.26544 0.07072 0.83162 1.00000
  Nd8 Nd 0.92928 0.73456 0.16838 1.00000
  Nd9 Nd 0.42928 0.23456 0.33162 1.00000
  Nd10 Nd 0.76544 0.57072 0.66838 1.00000
  Pb1 Pb 0.63555 0.63555 0.36442 1.00000
  Pb2 Pb 0.36445 0.36445 0.63558 1.00000
  Pb3 Pb 0.86445 0.86445 0.86442 1.00000
  Pb4 Pb 0.13555 0.13555 0.13558 1.00000
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