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Th5AsPb3

Alexandria ALEX

Alex-ID: agm048994697 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Th5AsPb3
Alex-ID
agm048994697
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
538.64
ų
Cell a
9.6239
Å
Cell b
9.6239
Å
Cell c
6.7152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5AsPb3
Th
10.00 · 55.6%
As
2.00 · 11.1%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6086
eV/atom
Corrected total energy
-116.7457
eV
Raw total energy
-116.7457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8922
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C5_460_spg63

Decomposition

Th5AsPb3

Computed at

2025-02-06 21:31:35

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: agm048994697).

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 agm048994697
data_agm048994697
_cell_length_a     9.62395
_cell_length_b     9.62395
_cell_length_c     6.71522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       538.63852
_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
  Th1 Th 0.25581 0.00000 0.25000 1.00000
  Th2 Th 0.74419 0.00000 0.75000 1.00000
  Th3 Th 0.00000 0.25581 0.25000 1.00000
  Th4 Th 0.00000 0.74419 0.75000 1.00000
  Th5 Th 0.74419 0.74419 0.25000 1.00000
  Th6 Th 0.25581 0.25581 0.75000 1.00000
  Th7 Th 0.33333 0.66667 0.00000 1.00000
  Th8 Th 0.66667 0.33333 0.00000 1.00000
  Th9 Th 0.66667 0.33333 0.50000 1.00000
  Th10 Th 0.33333 0.66667 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.60917 0.00000 0.25000 1.00000
  Pb2 Pb 0.39083 0.00000 0.75000 1.00000
  Pb3 Pb 0.00000 0.60917 0.25000 1.00000
  Pb4 Pb 0.00000 0.39083 0.75000 1.00000
  Pb5 Pb 0.39083 0.39083 0.25000 1.00000
  Pb6 Pb 0.60917 0.60917 0.75000 1.00000
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