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ThRhPb

Alexandria ALEX

Alex-ID: agm005675075 · Space group: Pmma (#51)

Basic Information

Formula
ThRhPb
Alex-ID
agm005675075
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
434.49
ų
Cell a
3.8965
Å
Cell b
7.9705
Å
Cell c
13.9902
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThRhPb
Th
6.00 · 33.3%
Rh
6.00 · 33.3%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.6374
eV/atom
Corrected total energy
-122.3655
eV
Raw total energy
-122.3655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8718_spg51

Decomposition

Th2Rh2Pb Pb

Computed at

2023-06-18 08:31:34.993324

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: agm005675075).

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 agm005675075
data_agm005675075
_cell_length_a     3.89648
_cell_length_b     7.97053
_cell_length_c     13.99023
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       434.49393
_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 0.00000 0.21729 0.95286 1.00000
  Th2 Th 0.00000 0.78271 0.04714 1.00000
  Th3 Th 0.00000 0.21729 0.54714 1.00000
  Th4 Th 0.00000 0.78271 0.45286 1.00000
  Th5 Th 0.00000 0.16389 0.25000 1.00000
  Th6 Th 0.00000 0.83611 0.75000 1.00000
  Rh1 Rh 0.50000 0.07863 0.09463 1.00000
  Rh2 Rh 0.50000 0.92137 0.90537 1.00000
  Rh3 Rh 0.50000 0.07863 0.40537 1.00000
  Rh4 Rh 0.50000 0.92137 0.59463 1.00000
  Rh5 Rh 0.00000 0.56371 0.25000 1.00000
  Rh6 Rh 0.00000 0.43629 0.75000 1.00000
  Pb1 Pb 0.50000 0.44183 0.11913 1.00000
  Pb2 Pb 0.50000 0.55817 0.88087 1.00000
  Pb3 Pb 0.50000 0.44183 0.38087 1.00000
  Pb4 Pb 0.50000 0.55817 0.61913 1.00000
  Pb5 Pb 0.50000 0.82295 0.25000 1.00000
  Pb6 Pb 0.50000 0.17705 0.75000 1.00000
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