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Pr5SmTm3

Alexandria ALEX

Alex-ID: agm005960896 · Space group: C2/c (#15)

Basic Information

Formula
Pr5SmTm3
Alex-ID
agm005960896
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
632.53
ų
Cell a
6.3228
Å
Cell b
11.0734
Å
Cell c
11.6830
Å
α angle
124.48
°
β angle
90.00
°
γ angle
106.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5SmTm3
Pr
10.00 · 55.6%
Sm
2.00 · 11.1%
Tm
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2811
eV/atom
Formation energy
0.2789
eV/atom
Corrected total energy
-79.0945
eV
Raw total energy
-79.0945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
26.4281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_368_spg15

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2023-08-01 07:26:29.740629

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: agm005960896).

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 agm005960896
data_agm005960896
_cell_length_a     6.32277
_cell_length_b     11.07345
_cell_length_c     11.68300
_cell_angle_alpha  124.48222
_cell_angle_beta   90.00000
_cell_angle_gamma  106.58830
_cell_volume       632.53360
_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 0.40083 0.00000 0.75000 1.00000
  Pr2 Pr 0.64042 0.64102 0.97377 1.00000
  Pr3 Pr 0.81894 0.28175 0.12128 1.00000
  Pr4 Pr 0.35958 0.35898 0.02623 1.00000
  Pr5 Pr 0.53718 0.71825 0.37872 1.00000
  Pr6 Pr 0.59917 0.00000 0.25000 1.00000
  Pr7 Pr 0.00059 0.64102 0.47377 1.00000
  Pr8 Pr 0.99941 0.35898 0.52623 1.00000
  Pr9 Pr 0.46282 0.28175 0.62128 1.00000
  Pr10 Pr 0.18106 0.71825 0.87872 1.00000
  Sm1 Sm 0.88573 0.00000 0.75000 1.00000
  Sm2 Sm 0.11427 0.00000 0.25000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.40111 0.35107 0.32495 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.59889 0.64893 0.67505 1.00000
  Tm5 Tm 0.94996 0.35107 0.82495 1.00000
  Tm6 Tm 0.05004 0.64893 0.17505 1.00000
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