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Pr6Tm12Th

Alexandria ALEX

Alex-ID: agm006115796 · Space group: R-3m (#166)

Basic Information

Formula
Pr6Tm12Th
Alex-ID
agm006115796
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
632.89
ų
Cell a
8.7160
Å
Cell b
8.7160
Å
Cell c
8.7160
Å
α angle
99.28
°
β angle
99.28
°
γ angle
99.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Tm12Th
Pr
6.00 · 31.6%
Tm
12.00 · 63.2%
Th
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2375
eV/atom
Formation energy
0.2331
eV/atom
Corrected total energy
-85.3552
eV
Raw total energy
-85.3552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
32.0526
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Tm2Th Pr PrTm2

Computed at

2023-08-26 08:58:31.062106

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: agm006115796).

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 agm006115796
data_agm006115796
_cell_length_a     8.71601
_cell_length_b     8.71601
_cell_length_c     8.71601
_cell_angle_alpha  99.27994
_cell_angle_beta   99.27993
_cell_angle_gamma  99.27994
_cell_volume       632.89444
_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 0.89854 0.34330 0.89854 1.00000
  Pr2 Pr 0.89854 0.89854 0.34330 1.00000
  Pr3 Pr 0.34330 0.89854 0.89854 1.00000
  Pr4 Pr 0.10146 0.10146 0.65670 1.00000
  Pr5 Pr 0.10146 0.65670 0.10146 1.00000
  Pr6 Pr 0.65670 0.10146 0.10146 1.00000
  Tm1 Tm 0.75411 0.24589 0.50000 1.00000
  Tm2 Tm 0.34876 0.07719 0.34876 1.00000
  Tm3 Tm 0.34876 0.34876 0.07719 1.00000
  Tm4 Tm 0.92281 0.65124 0.65124 1.00000
  Tm5 Tm 0.65124 0.65124 0.92281 1.00000
  Tm6 Tm 0.65124 0.92281 0.65124 1.00000
  Tm7 Tm 0.50000 0.75411 0.24589 1.00000
  Tm8 Tm 0.24589 0.50000 0.75411 1.00000
  Tm9 Tm 0.24589 0.75411 0.50000 1.00000
  Tm10 Tm 0.50000 0.24589 0.75411 1.00000
  Tm11 Tm 0.75411 0.50000 0.24589 1.00000
  Tm12 Tm 0.07719 0.34876 0.34876 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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