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Pr8Tm5Sc

Alexandria ALEX

Alex-ID: agm006106924 · Space group: C2 (#5)

Basic Information

Formula
Pr8Tm5Sc
Alex-ID
agm006106924
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
477.66
ų
Cell a
8.7942
Å
Cell b
9.0766
Å
Cell c
8.7942
Å
α angle
122.40
°
β angle
122.95
°
γ angle
84.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Tm5Sc
Pr
8.00 · 57.1%
Tm
5.00 · 35.7%
Sc
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1822
eV/atom
Formation energy
0.1812
eV/atom
Corrected total energy
-64.4242
eV
Raw total energy
-64.4242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
21.1724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_127_spg5

Decomposition

Pr PrTm2 Sc

Computed at

2023-08-11 08:19:44.943682

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: agm006106924).

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 agm006106924
data_agm006106924
_cell_length_a     8.79421
_cell_length_b     9.07661
_cell_length_c     8.79421
_cell_angle_alpha  122.39927
_cell_angle_beta   122.94633
_cell_angle_gamma  84.61423
_cell_volume       477.65728
_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 0.07142 0.58307 0.01993 1.00000
  Pr2 Pr 0.94994 0.06898 0.64947 1.00000
  Pr3 Pr 0.77328 0.28588 0.40016 1.00000
  Pr4 Pr 0.66557 0.68204 0.10194 1.00000
  Pr5 Pr 0.41991 0.31796 0.98353 1.00000
  Pr6 Pr 0.58049 0.93102 0.88096 1.00000
  Pr7 Pr 0.43686 0.41693 0.48835 1.00000
  Pr8 Pr 0.11428 0.71412 0.48740 1.00000
  Tm1 Tm 0.90079 0.27098 0.07276 1.00000
  Tm2 Tm 0.06575 0.03737 0.30623 1.00000
  Tm3 Tm 0.80177 0.72901 0.62980 1.00000
  Tm4 Tm 0.49905 0.00000 0.49905 1.00000
  Tm5 Tm 0.26886 0.96263 0.02838 1.00000
  Sc1 Sc 0.20203 0.50000 0.70203 1.00000
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