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Pr(Tm2Sc)3

Alexandria ALEX

Alex-ID: agm006019031 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr(Tm2Sc)3
Alex-ID
agm006019031
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
582.32
ų
Cell a
3.5137
Å
Cell b
12.5537
Å
Cell c
15.2208
Å
α angle
118.95
°
β angle
96.64
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Tm2Sc)3
Pr
2.00 · 10.0%
Tm
12.00 · 60.0%
Sc
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-100.7270
eV
Raw total energy
-100.7270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
35.7295
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_1498_spg12

Decomposition

PrTm15 PrTm2 Sc

Computed at

2023-09-21 17:49:36

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: agm006019031).

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 agm006019031
data_agm006019031
_cell_length_a     3.51368
_cell_length_b     12.55367
_cell_length_c     15.22076
_cell_angle_alpha  118.95309
_cell_angle_beta   96.64165
_cell_angle_gamma  89.99222
_cell_volume       582.32058
_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 0.20699 0.36754 0.91432 1.00000
  Pr2 Pr 0.79301 0.63246 0.08568 1.00000
  Tm1 Tm 0.00835 0.37815 0.51654 1.00000
  Tm2 Tm 0.99165 0.62185 0.48346 1.00000
  Tm3 Tm 0.31406 0.89072 0.12839 1.00000
  Tm4 Tm 0.68594 0.10928 0.87161 1.00000
  Tm5 Tm 0.51125 0.88015 0.52275 1.00000
  Tm6 Tm 0.48875 0.11985 0.47725 1.00000
  Tm7 Tm 0.39553 0.63144 0.29111 1.00000
  Tm8 Tm 0.60447 0.36856 0.70889 1.00000
  Tm9 Tm 0.18792 0.62562 0.87533 1.00000
  Tm10 Tm 0.81208 0.37438 0.12467 1.00000
  Tm11 Tm 0.29304 0.12620 0.08642 1.00000
  Tm12 Tm 0.70696 0.87380 0.91358 1.00000
  Sc1 Sc 0.08971 0.12125 0.67924 1.00000
  Sc2 Sc 0.91029 0.87875 0.32076 1.00000
  Sc3 Sc 0.40876 0.37161 0.31756 1.00000
  Sc4 Sc 0.59124 0.62839 0.68244 1.00000
  Sc5 Sc 0.10637 0.86573 0.71269 1.00000
  Sc6 Sc 0.89363 0.13427 0.28731 1.00000
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