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ThRuPb

Alexandria ALEX

Alex-ID: agm017729705 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ThRuPb
Alex-ID
agm017729705
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
148.89
ų
Cell a
9.3575
Å
Cell b
9.3575
Å
Cell c
4.1770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThRuPb
Th
2.00 · 33.3%
Ru
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.3882
eV/atom
Corrected total energy
-43.1425
eV
Raw total energy
-43.1425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
3.8494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_532_spg69

Decomposition

Th2Ru2Pb Pb

Computed at

2025-04-15 21:38:16

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: agm017729705).

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 agm017729705
data_agm017729705
_cell_length_a     9.35747
_cell_length_b     9.35747
_cell_length_c     4.17705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.97885
_cell_volume       148.88812
_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 0.08351 0.91649 0.25000 1.00000
  Th2 Th 0.91649 0.08351 0.75000 1.00000
  Ru1 Ru 0.43960 0.56040 0.25000 1.00000
  Ru2 Ru 0.56040 0.43960 0.75000 1.00000
  Pb1 Pb 0.71281 0.28719 0.75000 1.00000
  Pb2 Pb 0.28719 0.71281 0.25000 1.00000
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