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Pr8TmSc5

Alexandria ALEX

Alex-ID: agm006106912 · Space group: I-4 (#82)

Basic Information

Formula
Pr8TmSc5
Alex-ID
agm006106912
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
454.88
ų
Cell a
8.3983
Å
Cell b
8.3983
Å
Cell c
8.3983
Å
α angle
111.13
°
β angle
106.20
°
γ angle
111.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8TmSc5
Pr
8.00 · 57.1%
Tm
1.00 · 7.1%
Sc
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2690
eV/atom
Formation energy
0.2688
eV/atom
Corrected total energy
-70.6371
eV
Raw total energy
-70.6371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
22.6229
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pr PrTm2 Sc

Computed at

2023-08-11 06:45:01.532638

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: agm006106912).

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 agm006106912
data_agm006106912
_cell_length_a     8.39828
_cell_length_b     8.39827
_cell_length_c     8.39828
_cell_angle_alpha  111.13011
_cell_angle_beta   106.20226
_cell_angle_gamma  111.13000
_cell_volume       454.87793
_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 0.15490 0.72897 0.07565 1.00000
  Pr2 Pr 0.92435 0.07925 0.65332 1.00000
  Pr3 Pr 0.74019 0.26103 0.34398 1.00000
  Pr4 Pr 0.65602 0.39620 0.91705 1.00000
  Pr5 Pr 0.52085 0.60380 0.25981 1.00000
  Pr6 Pr 0.57406 0.92075 0.84510 1.00000
  Pr7 Pr 0.34668 0.27103 0.42594 1.00000
  Pr8 Pr 0.08295 0.73897 0.47915 1.00000
  Tm1 Tm 0.25000 0.50000 0.75000 1.00000
  Sc1 Sc 0.03426 0.30113 0.12524 1.00000
  Sc2 Sc 0.87476 0.90902 0.17589 1.00000
  Sc3 Sc 0.82411 0.69887 0.73312 1.00000
  Sc4 Sc 0.50000 0.00000 0.50000 1.00000
  Sc5 Sc 0.26688 0.09098 0.96574 1.00000
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