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Pr(Tm2Th)6

Alexandria ALEX

Alex-ID: agm006103646 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr(Tm2Th)6
Alex-ID
agm006103646
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
657.62
ų
Cell a
9.2276
Å
Cell b
9.2276
Å
Cell c
9.2276
Å
α angle
106.82
°
β angle
106.82
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Tm2Th)6
Pr
1.00 · 5.3%
Tm
12.00 · 63.2%
Th
6.00 · 31.6%

Energy & Stability

Energy above hull
0.5338
eV/atom
Formation energy
0.5168
eV/atom
Corrected total energy
-93.1567
eV
Raw total energy
-93.1567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.4348
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

Tm2Th Pr

Computed at

2023-08-26 09:48:52.489474

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: agm006103646).

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 agm006103646
data_agm006103646
_cell_length_a     9.22764
_cell_length_b     9.22764
_cell_length_c     9.22764
_cell_angle_alpha  106.81580
_cell_angle_beta   106.81581
_cell_angle_gamma  106.81580
_cell_volume       657.62105
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.88812 0.11188 0.50000 1.00000
  Tm2 Tm 0.33102 0.09227 0.33102 1.00000
  Tm3 Tm 0.33102 0.33102 0.09227 1.00000
  Tm4 Tm 0.90773 0.66898 0.66898 1.00000
  Tm5 Tm 0.66898 0.66898 0.90773 1.00000
  Tm6 Tm 0.66898 0.90773 0.66898 1.00000
  Tm7 Tm 0.50000 0.88812 0.11188 1.00000
  Tm8 Tm 0.11188 0.50000 0.88812 1.00000
  Tm9 Tm 0.11188 0.88812 0.50000 1.00000
  Tm10 Tm 0.50000 0.11188 0.88812 1.00000
  Tm11 Tm 0.88812 0.50000 0.11188 1.00000
  Tm12 Tm 0.09227 0.33102 0.33102 1.00000
  Th1 Th 0.67539 0.29427 0.67539 1.00000
  Th2 Th 0.67539 0.67539 0.29427 1.00000
  Th3 Th 0.29427 0.67539 0.67539 1.00000
  Th4 Th 0.32461 0.32461 0.70573 1.00000
  Th5 Th 0.32461 0.70573 0.32461 1.00000
  Th6 Th 0.70573 0.32461 0.32461 1.00000
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