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Pr2Tm4Sc5

Alexandria ALEX

Alex-ID: agm005678039 · Space group: P2/m (#10)

Basic Information

Formula
Pr2Tm4Sc5
Alex-ID
agm005678039
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
321.64
ų
Cell a
3.4166
Å
Cell b
8.3707
Å
Cell c
12.0247
Å
α angle
110.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm4Sc5
Pr
2.00 · 18.2%
Tm
4.00 · 36.4%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
0.1317
eV/atom
Corrected total energy
-57.6624
eV
Raw total energy
-57.6624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
18.0480
Total magnetisation
1.5621
μB

Additional Information

Prototype ID

A2B4C5_709_spg10

Decomposition

PrTm2 Sc

Computed at

2023-06-22 14:00:07.925612

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: agm005678039).

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 agm005678039
data_agm005678039
_cell_length_a     3.41658
_cell_length_b     8.37074
_cell_length_c     12.02471
_cell_angle_alpha  110.72528
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.64394
_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 0.00000 0.88124 0.60208 1.00000
  Pr2 Pr 0.00000 0.11876 0.39792 1.00000
  Tm1 Tm 0.50000 0.27135 0.74607 1.00000
  Tm2 Tm 0.50000 0.72449 0.85278 1.00000
  Tm3 Tm 0.50000 0.72865 0.25393 1.00000
  Tm4 Tm 0.50000 0.27551 0.14722 1.00000
  Sc1 Sc 0.00000 0.50753 0.37864 1.00000
  Sc2 Sc 0.00000 0.91773 0.09978 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.08227 0.90022 1.00000
  Sc5 Sc 0.00000 0.49247 0.62136 1.00000
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