Navigation

HEAS Data Platform · Materials Science Database

Li3Ac2NdPb4

Alexandria ALEX

Alex-ID: agm004536675 · Space group: P-4m2 (#115)

Basic Information

Formula
Li3Ac2NdPb4
Alex-ID
agm004536675
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
290.30
ų
Cell a
4.8398
Å
Cell b
4.8398
Å
Cell c
12.3933
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ac2NdPb4
Li
3.00 · 30.0%
Ac
2.00 · 20.0%
Nd
1.00 · 10.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.4671
eV/atom
Corrected total energy
-38.2352
eV
Raw total energy
-38.2352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
2.2627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Ac3Pb4 Li4Nd3Pb4 Li4Ac3Pb4

Computed at

2022-06-21 07:35:45.435354

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: agm004536675).

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 agm004536675
data_agm004536675
_cell_length_a     4.83981
_cell_length_b     4.83981
_cell_length_c     12.39334
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.29841
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.87857 1.00000
  Li3 Li 0.00000 0.50000 0.12143 1.00000
  Ac1 Ac 0.50000 0.00000 0.22500 1.00000
  Ac2 Ac 0.00000 0.50000 0.77500 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.65931 1.00000
  Pb4 Pb 0.00000 0.50000 0.34069 1.00000
Get direct link