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La2Nb3Pb4

Alexandria ALEX

Alex-ID: agm012654440 · Space group: P-3m1 (#164)

Basic Information

Formula
La2Nb3Pb4
Alex-ID
agm012654440
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
246.17
ų
Cell a
4.7067
Å
Cell b
4.7067
Å
Cell c
12.8277
Å
α angle
89.98
°
β angle
89.98
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nb3Pb4
La
2.00 · 22.2%
Nb
3.00 · 33.3%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3828
eV/atom
Formation energy
0.0357
eV/atom
Corrected total energy
-54.5766
eV
Raw total energy
-54.5766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4460
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_1125_spg2

Decomposition

LaPb2 Nb

Computed at

2024-07-03 03:36:28.884771

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: agm012654440).

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 agm012654440
data_agm012654440
_cell_length_a     4.70668
_cell_length_b     4.70668
_cell_length_c     12.82768
_cell_angle_alpha  89.98268
_cell_angle_beta   89.98268
_cell_angle_gamma  60.02885
_cell_volume       246.16941
_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
  La1 La 0.33339 0.33339 0.26380 1.00000
  La2 La 0.66661 0.66661 0.73620 1.00000
  Nb1 Nb 0.33332 0.33332 0.98046 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.66668 0.66668 0.01954 1.00000
  Pb1 Pb 0.66668 0.66668 0.40598 1.00000
  Pb2 Pb 0.99993 0.99993 0.87708 1.00000
  Pb3 Pb 0.00007 0.00007 0.12292 1.00000
  Pb4 Pb 0.33332 0.33332 0.59402 1.00000
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