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Pr7Tm12Pb

Alexandria ALEX

Alex-ID: agm005809282 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pr7Tm12Pb
Alex-ID
agm005809282
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
666.72
ų
Cell a
8.7370
Å
Cell b
8.7368
Å
Cell c
8.7369
Å
α angle
89.19
°
β angle
89.19
°
γ angle
89.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Tm12Pb
Pr
7.00 · 35.0%
Tm
12.00 · 60.0%
Pb
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2384
eV/atom
Formation energy
0.1658
eV/atom
Corrected total energy
-87.5387
eV
Raw total energy
-87.5387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
33.1519
Total magnetisation
0.0071
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

PrTm15 PrTm2 Pr5Pb3

Computed at

2023-07-16 07:18:51.628859

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: agm005809282).

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 agm005809282
data_agm005809282
_cell_length_a     8.73696
_cell_length_b     8.73682
_cell_length_c     8.73690
_cell_angle_alpha  89.19188
_cell_angle_beta   89.18988
_cell_angle_gamma  89.19117
_cell_volume       666.71832
_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
  Pr1 Pr 0.21658 0.62529 0.77175 1.00000
  Pr2 Pr 0.37472 0.22824 0.78341 1.00000
  Pr3 Pr 0.22824 0.78342 0.37471 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Pr5 Pr 0.77176 0.21658 0.62529 1.00000
  Pr6 Pr 0.62528 0.77176 0.21659 1.00000
  Pr7 Pr 0.78342 0.37471 0.22825 1.00000
  Tm1 Tm 0.00652 0.33821 0.88895 1.00000
  Tm2 Tm 0.66180 0.11105 0.99348 1.00000
  Tm3 Tm 0.46010 0.12130 0.34128 1.00000
  Tm4 Tm 0.87870 0.65871 0.53990 1.00000
  Tm5 Tm 0.11105 0.99348 0.66179 1.00000
  Tm6 Tm 0.65871 0.53990 0.87869 1.00000
  Tm7 Tm 0.34129 0.46010 0.12131 1.00000
  Tm8 Tm 0.88895 0.00652 0.33821 1.00000
  Tm9 Tm 0.12130 0.34129 0.46010 1.00000
  Tm10 Tm 0.53990 0.87870 0.65872 1.00000
  Tm11 Tm 0.33820 0.88895 0.00652 1.00000
  Tm12 Tm 0.99348 0.66179 0.11105 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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