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Pr4SmTm10

Alexandria ALEX

Alex-ID: agm006005232 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr4SmTm10
Alex-ID
agm006005232
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
502.32
ų
Cell a
7.9724
Å
Cell b
8.8824
Å
Cell c
8.8824
Å
α angle
78.38
°
β angle
63.34
°
γ angle
63.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4SmTm10
Pr
4.00 · 26.7%
Sm
1.00 · 6.7%
Tm
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2823
eV/atom
Formation energy
0.2795
eV/atom
Corrected total energy
-64.3817
eV
Raw total energy
-64.3817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_59_spg139

Decomposition

SmTm15 Sm2Tm7 Pr

Computed at

2023-08-08 14:33:13.038900

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: agm006005232).

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 agm006005232
data_agm006005232
_cell_length_a     7.97236
_cell_length_b     8.88242
_cell_length_c     8.88242
_cell_angle_alpha  78.38139
_cell_angle_beta   63.33509
_cell_angle_gamma  63.33509
_cell_volume       502.32056
_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 0.22693 0.99984 0.54630 1.00000
  Pr2 Pr 0.77323 0.45370 0.99984 1.00000
  Pr3 Pr 0.22677 0.54630 0.00016 1.00000
  Pr4 Pr 0.77307 0.00016 0.45370 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.50000 0.50000 1.00000
  Tm2 Tm 0.70434 0.20758 0.79230 1.00000
  Tm3 Tm 0.08809 0.20770 0.20758 1.00000
  Tm4 Tm 0.50337 0.79230 0.79242 1.00000
  Tm5 Tm 0.70421 0.79242 0.20770 1.00000
  Tm6 Tm 0.29566 0.79242 0.20770 1.00000
  Tm7 Tm 0.75000 0.50000 0.50000 1.00000
  Tm8 Tm 0.29579 0.20758 0.79230 1.00000
  Tm9 Tm 0.49663 0.20770 0.20758 1.00000
  Tm10 Tm 0.91191 0.79230 0.79242 1.00000
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