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Pr2(Tm2Sc)3

Alexandria ALEX

Alex-ID: agm005605846 · Space group: C2/m (#12)

Basic Information

Formula
Pr2(Tm2Sc)3
Alex-ID
agm005605846
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.66
ų
Cell a
5.9480
Å
Cell b
5.9548
Å
Cell c
11.4099
Å
α angle
84.96
°
β angle
79.87
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(Tm2Sc)3
Pr
2.00 · 18.2%
Tm
6.00 · 54.5%
Sc
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2010
eV/atom
Formation energy
0.1998
eV/atom
Corrected total energy
-53.1935
eV
Raw total energy
-53.1935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8301
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

PrTm15 PrTm2 Sc

Computed at

2023-06-12 21:41:41.061843

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: agm005605846).

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 agm005605846
data_agm005605846
_cell_length_a     5.94798
_cell_length_b     5.95476
_cell_length_c     11.40986
_cell_angle_alpha  84.96289
_cell_angle_beta   79.87467
_cell_angle_gamma  60.03764
_cell_volume       344.66147
_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 0.16651 0.66697 0.50000 1.00000
  Pr2 Pr 0.83349 0.33303 0.50000 1.00000
  Tm1 Tm 0.41300 0.66639 0.76282 1.00000
  Tm2 Tm 0.74648 1.00000 0.76223 1.00000
  Tm3 Tm 0.07939 0.33361 0.76282 1.00000
  Tm4 Tm 0.25352 0.00000 0.23777 1.00000
  Tm5 Tm 0.58700 0.33361 0.23718 1.00000
  Tm6 Tm 0.92061 0.66639 0.23718 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.33446 0.33107 1.00000 1.00000
  Sc3 Sc 0.66554 0.66893 0.00000 1.00000
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