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La4ScPb3

Alexandria ALEX

Alex-ID: agm015463453 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La4ScPb3
Alex-ID
agm015463453
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
500.25
ų
Cell a
9.4386
Å
Cell b
9.4386
Å
Cell c
9.4386
Å
α angle
96.45
°
β angle
96.45
°
γ angle
140.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4ScPb3
La
8.00 · 50.0%
Sc
2.00 · 12.5%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5655
eV/atom
Corrected total energy
-83.3813
eV
Raw total energy
-83.3813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.1450
Total magnetisation
1.9104
μB

Additional Information

Prototype ID

AB3C4_1160_spg72

Decomposition

La4ScPb3

Computed at

2025-01-29 08:32:44

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: agm015463453).

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 agm015463453
data_agm015463453
_cell_length_a     9.43859
_cell_length_b     9.43859
_cell_length_c     9.43859
_cell_angle_alpha  96.44715
_cell_angle_beta   96.44715
_cell_angle_gamma  140.84373
_cell_volume       500.25195
_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 0.72527 0.40906 0.13432 1.00000
  La2 La 0.27473 0.59094 0.86568 1.00000
  La3 La 0.59094 0.72527 0.31621 1.00000
  La4 La 0.22527 0.09094 0.31621 1.00000
  La5 La 0.40906 0.27473 0.68379 1.00000
  La6 La 0.77473 0.90906 0.68379 1.00000
  La7 La 0.09094 0.77473 0.86568 1.00000
  La8 La 0.90906 0.22527 0.13432 1.00000
  Sc1 Sc 0.75000 0.25000 0.50000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Pb1 Pb 0.25000 0.25000 0.00000 1.00000
  Pb2 Pb 0.75000 0.75000 0.00000 1.00000
  Pb3 Pb 0.14907 0.35093 0.50000 1.00000
  Pb4 Pb 0.85093 0.64907 0.50000 1.00000
  Pb5 Pb 0.64907 0.14907 0.79815 1.00000
  Pb6 Pb 0.35093 0.85093 0.20185 1.00000
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