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Pr18Tm

Alexandria ALEX

Alex-ID: agm065991237 · Space group: R-3 (#148)

Basic Information

Formula
Pr18Tm
Alex-ID
agm065991237
Elements
2
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
683.52
ų
Cell a
9.8003
Å
Cell b
9.8003
Å
Cell c
9.8003
Å
α angle
110.90
°
β angle
110.90
°
γ angle
110.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr18Tm
Pr
18.00 · 94.7%
Tm
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-90.2716
eV
Raw total energy
-90.2716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.7540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB18_7_spg148

Decomposition

PrTm2 Pr

Computed at

2025-03-07 06:56:44

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: agm065991237).

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 agm065991237
data_agm065991237
_cell_length_a     9.80029
_cell_length_b     9.80029
_cell_length_c     9.80029
_cell_angle_alpha  110.90215
_cell_angle_beta   110.90215
_cell_angle_gamma  110.90215
_cell_volume       683.51952
_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 0.05353 0.36930 0.58035 1.00000
  Pr2 Pr 0.58035 0.05353 0.36930 1.00000
  Pr3 Pr 0.36930 0.58035 0.05353 1.00000
  Pr4 Pr 0.94647 0.63070 0.41965 1.00000
  Pr5 Pr 0.41965 0.94647 0.63070 1.00000
  Pr6 Pr 0.63070 0.41965 0.94647 1.00000
  Pr7 Pr 0.15645 0.10421 0.73809 1.00000
  Pr8 Pr 0.89579 0.26191 0.84355 1.00000
  Pr9 Pr 0.26191 0.84355 0.89579 1.00000
  Pr10 Pr 0.84355 0.89579 0.26191 1.00000
  Pr11 Pr 0.10421 0.73809 0.15645 1.00000
  Pr12 Pr 0.73809 0.15645 0.10421 1.00000
  Pr13 Pr 0.31364 0.20921 0.47051 1.00000
  Pr14 Pr 0.52949 0.68636 0.79079 1.00000
  Pr15 Pr 0.79079 0.52949 0.68636 1.00000
  Pr16 Pr 0.68636 0.79079 0.52949 1.00000
  Pr17 Pr 0.47051 0.31364 0.20921 1.00000
  Pr18 Pr 0.20921 0.47051 0.31364 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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