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Pr5SmTm6

Alexandria ALEX

Alex-ID: agm006118928 · Space group: Immm (#71)

Basic Information

Formula
Pr5SmTm6
Alex-ID
agm006118928
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
393.37
ų
Cell a
5.1343
Å
Cell b
9.9706
Å
Cell c
9.5128
Å
α angle
121.60
°
β angle
105.66
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5SmTm6
Pr
5.00 · 41.7%
Tm
6.00 · 50.0%
Sm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
0.0229
eV/atom
Corrected total energy
-55.1974
eV
Raw total energy
-55.1974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
16.1430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

SmTm15 Sm2Tm7 Pr

Computed at

2023-09-03 21:00:38.019825

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: agm006118928).

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 agm006118928
data_agm006118928
_cell_length_a     5.13434
_cell_length_b     9.97057
_cell_length_c     9.51277
_cell_angle_alpha  121.60237
_cell_angle_beta   105.66056
_cell_angle_gamma  90.00882
_cell_volume       393.36795
_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 0.66575 0.16575 0.33150 1.00000
  Pr2 Pr 0.33344 0.33345 0.66689 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66656 0.66655 0.33311 1.00000
  Pr5 Pr 0.33425 0.83425 0.66850 1.00000
  Tm1 Tm 0.83363 0.58416 0.66714 1.00000
  Tm2 Tm 0.83354 0.08298 0.66714 1.00000
  Tm3 Tm 0.50010 0.75113 1.00000 1.00000
  Tm4 Tm 0.49990 0.24887 0.00000 1.00000
  Tm5 Tm 0.16646 0.91702 0.33286 1.00000
  Tm6 Tm 0.16637 0.41584 0.33286 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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