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Tm4ThPb15

Alexandria ALEX

Alex-ID: agm006043399 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tm4ThPb15
Alex-ID
agm006043399
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
578.29
ų
Cell a
4.9467
Å
Cell b
4.9467
Å
Cell c
23.6328
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4ThPb15
Tm
4.00 · 20.0%
Th
1.00 · 5.0%
Pb
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.2171
eV/atom
Corrected total energy
-85.2748
eV
Raw total energy
-85.2748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
11.9412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

TmPb2 ThPb3 Pb

Computed at

2023-08-16 16:57:37.923929

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: agm006043399).

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 agm006043399
data_agm006043399
_cell_length_a     4.94672
_cell_length_b     4.94672
_cell_length_c     23.63280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       578.29448
_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 0.00000 0.00000 0.19829 1.00000
  Tm2 Tm 0.00000 0.00000 0.40214 1.00000
  Tm3 Tm 0.00000 0.00000 0.59786 1.00000
  Tm4 Tm 0.00000 0.00000 0.80171 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.20223 1.00000
  Pb3 Pb 0.50000 0.50000 0.40001 1.00000
  Pb4 Pb 0.50000 0.50000 0.59999 1.00000
  Pb5 Pb 0.50000 0.50000 0.79777 1.00000
  Pb6 Pb 0.50000 0.00000 0.10246 1.00000
  Pb7 Pb 0.50000 0.00000 0.30086 1.00000
  Pb8 Pb 0.50000 0.00000 0.50000 1.00000
  Pb9 Pb 0.50000 0.00000 0.69914 1.00000
  Pb10 Pb 0.50000 0.00000 0.89754 1.00000
  Pb11 Pb 0.00000 0.50000 0.10246 1.00000
  Pb12 Pb 0.00000 0.50000 0.30086 1.00000
  Pb13 Pb 0.00000 0.50000 0.50000 1.00000
  Pb14 Pb 0.00000 0.50000 0.69914 1.00000
  Pb15 Pb 0.00000 0.50000 0.89754 1.00000
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