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TmPaPb6

Alexandria ALEX

Alex-ID: agm005777436 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TmPaPb6
Alex-ID
agm005777436
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
226.55
ų
Cell a
4.8289
Å
Cell b
4.8289
Å
Cell c
9.7155
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPaPb6
Tm
1.00 · 12.5%
Pa
1.00 · 12.5%
Pb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.0967
eV/atom
Corrected total energy
-36.9941
eV
Raw total energy
-36.9941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2030
Total magnetisation
0.6345
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

TmPb2 Pa7Pb Pb

Computed at

2023-07-25 06:33:45.919865

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: agm005777436).

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 agm005777436
data_agm005777436
_cell_length_a     4.82889
_cell_length_b     4.82889
_cell_length_c     9.71550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.54741
_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 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.50000 1.00000
  Pb3 Pb 0.50000 0.00000 0.24934 1.00000
  Pb4 Pb 0.50000 0.00000 0.75066 1.00000
  Pb5 Pb 0.00000 0.50000 0.24934 1.00000
  Pb6 Pb 0.00000 0.50000 0.75066 1.00000
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