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Tm3ThPb3

Alexandria ALEX

Alex-ID: agm003547465 · Space group: R-3 (#148)

Basic Information

Formula
Tm3ThPb3
Alex-ID
agm003547465
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
451.72
ų
Cell a
9.1543
Å
Cell b
9.1543
Å
Cell c
8.1654
Å
α angle
55.91
°
β angle
55.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3ThPb3
Tm
6.00 · 42.9%
Th
2.00 · 14.3%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2302
eV/atom
Formation energy
-0.2240
eV/atom
Corrected total energy
-67.0602
eV
Raw total energy
-67.0602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
11.7292
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB3C3_289_spg148

Decomposition

Tm5Pb4 Tm5Pb3 Th5Pb4

Computed at

2022-04-04 11:54:56.199019

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: agm003547465).

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 agm003547465
data_agm003547465
_cell_length_a     9.15433
_cell_length_b     9.15433
_cell_length_c     8.16545
_cell_angle_alpha  55.90597
_cell_angle_beta   55.90597
_cell_angle_gamma  60.00000
_cell_volume       451.71741
_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
  Tm1 Tm 0.33668 0.83121 0.74852 1.00000
  Tm2 Tm 0.83121 0.08359 0.74852 1.00000
  Tm3 Tm 0.08359 0.33668 0.74852 1.00000
  Tm4 Tm 0.91641 0.66332 0.25148 1.00000
  Tm5 Tm 0.16879 0.91641 0.25148 1.00000
  Tm6 Tm 0.66332 0.16879 0.25148 1.00000
  Th1 Th 0.33265 0.33265 0.00204 1.00000
  Th2 Th 0.66735 0.66735 0.99796 1.00000
  Pb1 Pb 0.30172 0.52970 0.25712 1.00000
  Pb2 Pb 0.91146 0.30172 0.25712 1.00000
  Pb3 Pb 0.52970 0.91146 0.25712 1.00000
  Pb4 Pb 0.47030 0.08854 0.74288 1.00000
  Pb5 Pb 0.08854 0.69828 0.74288 1.00000
  Pb6 Pb 0.69828 0.47030 0.74288 1.00000
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