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Th3(NiPb)2

Alexandria ALEX

Alex-ID: agm009115643 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Th3(NiPb)2
Alex-ID
agm009115643
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.44
ų
Cell a
11.2834
Å
Cell b
11.2834
Å
Cell c
3.5946
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(NiPb)2
Th
3.00 · 42.9%
Ni
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.4474
eV/atom
Corrected total energy
-44.3837
eV
Raw total energy
-44.3837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
4.2666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_504_spg139

Decomposition

Th2Ni2Pb ThNiPb Th5Pb4

Computed at

2024-04-07 16:55:28

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: agm009115643).

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 agm009115643
data_agm009115643
_cell_length_a     11.28336
_cell_length_b     11.28336
_cell_length_c     3.59460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.59370
_cell_volume       174.44069
_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 0.18004 0.81996 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.81996 0.18004 0.00000 1.00000
  Ni1 Ni 0.28291 0.71709 0.50000 1.00000
  Ni2 Ni 0.71709 0.28291 0.50000 1.00000
  Pb1 Pb 0.41263 0.58737 0.50000 1.00000
  Pb2 Pb 0.58737 0.41263 0.50000 1.00000
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