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LaTh2Pb3

Alexandria ALEX

Alex-ID: agm017107816 · Space group: C2/c (#15)

Basic Information

Formula
LaTh2Pb3
Alex-ID
agm017107816
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
375.04
ų
Cell a
6.5045
Å
Cell b
6.6739
Å
Cell c
9.3658
Å
α angle
110.72
°
β angle
98.88
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTh2Pb3
La
2.00 · 16.7%
Th
4.00 · 33.3%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
-0.3488
eV/atom
Corrected total energy
-65.9798
eV
Raw total energy
-65.9798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
9.4571
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_7_spg15

Decomposition

LaPb2 Th5Pb4 LaPb

Computed at

2025-04-14 02:57:39

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: agm017107816).

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 agm017107816
data_agm017107816
_cell_length_a     6.50446
_cell_length_b     6.67389
_cell_length_c     9.36576
_cell_angle_alpha  110.71930
_cell_angle_beta   98.87698
_cell_angle_gamma  90.04732
_cell_volume       375.04198
_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 0.74984 0.12361 0.99968 1.00000
  La2 La 0.25016 0.87639 0.00032 1.00000
  Th1 Th 0.57920 0.54632 0.33449 1.00000
  Th2 Th 0.07833 0.78753 0.33386 1.00000
  Th3 Th 0.92167 0.21247 0.66614 1.00000
  Th4 Th 0.42080 0.45368 0.66551 1.00000
  Pb1 Pb 0.25032 0.37921 0.00040 1.00000
  Pb2 Pb 0.74968 0.62079 0.99960 1.00000
  Pb3 Pb 0.08369 0.28848 0.33439 1.00000
  Pb4 Pb 0.41578 0.95391 0.66474 1.00000
  Pb5 Pb 0.58422 0.04609 0.33526 1.00000
  Pb6 Pb 0.91631 0.71152 0.66561 1.00000
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