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Pr3(Tm2Sc)2

Alexandria ALEX

Alex-ID: agm005673418 · Space group: P-1 (#2)

Basic Information

Formula
Pr3(Tm2Sc)2
Alex-ID
agm005673418
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
557.30
ų
Cell a
6.1824
Å
Cell b
8.3445
Å
Cell c
13.5836
Å
α angle
86.43
°
β angle
63.12
°
γ angle
111.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Tm2Sc)2
Pr
6.00 · 33.3%
Tm
8.00 · 44.4%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
0.0408
eV/atom
Corrected total energy
-89.0671
eV
Raw total energy
-89.0671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
31.9941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1283_spg2

Decomposition

Pr PrTm2 Sc

Computed at

2023-06-28 06:00:32.113680

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: agm005673418).

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 agm005673418
data_agm005673418
_cell_length_a     6.18238
_cell_length_b     8.34447
_cell_length_c     13.58356
_cell_angle_alpha  86.43120
_cell_angle_beta   63.12246
_cell_angle_gamma  111.83560
_cell_volume       557.29722
_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 0.11728 0.94335 0.69057 1.00000
  Pr2 Pr 0.45195 0.27997 0.02573 1.00000
  Pr3 Pr 0.88272 0.05665 0.30943 1.00000
  Pr4 Pr 0.54805 0.72003 0.97427 1.00000
  Pr5 Pr 0.22028 0.39629 0.63994 1.00000
  Pr6 Pr 0.77972 0.60371 0.36006 1.00000
  Tm1 Tm 0.54787 0.05163 0.80518 1.00000
  Tm2 Tm 0.00046 0.17296 0.91965 1.00000
  Tm3 Tm 0.45213 0.94837 0.19482 1.00000
  Tm4 Tm 0.99954 0.82704 0.08035 1.00000
  Tm5 Tm 0.21473 0.72782 0.47319 1.00000
  Tm6 Tm 0.33619 0.49970 0.25283 1.00000
  Tm7 Tm 0.78527 0.27218 0.52681 1.00000
  Tm8 Tm 0.66381 0.50030 0.74717 1.00000
  Sc1 Sc 0.66866 0.83544 0.58636 1.00000
  Sc2 Sc 0.88116 0.38864 0.14020 1.00000
  Sc3 Sc 0.33134 0.16456 0.41364 1.00000
  Sc4 Sc 0.11884 0.61136 0.85980 1.00000
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