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Pr4Sm3Tm8

Alexandria ALEX

Alex-ID: agm005706722 · Space group: R-3m (#166)

Basic Information

Formula
Pr4Sm3Tm8
Alex-ID
agm005706722
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
497.37
ų
Cell a
6.9705
Å
Cell b
6.9705
Å
Cell c
12.4863
Å
α angle
73.79
°
β angle
73.79
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm3Tm8
Pr
4.00 · 26.7%
Sm
3.00 · 20.0%
Tm
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
0.1260
eV/atom
Corrected total energy
-67.1881
eV
Raw total energy
-67.1881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9322
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2023-06-29 18:41:49.930950

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: agm005706722).

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 agm005706722
data_agm005706722
_cell_length_a     6.97054
_cell_length_b     6.97054
_cell_length_c     12.48632
_cell_angle_alpha  73.79154
_cell_angle_beta   73.79154
_cell_angle_gamma  59.99995
_cell_volume       497.36938
_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 0.00000 0.00000 1.00000
  Pr2 Pr 0.33645 0.33645 0.99065 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.66355 0.66355 0.00935 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.24496 0.24496 0.26512 1.00000
  Tm2 Tm 0.24822 0.75000 0.25178 1.00000
  Tm3 Tm 0.75000 0.75000 0.25178 1.00000
  Tm4 Tm 0.75000 0.24822 0.25178 1.00000
  Tm5 Tm 0.75504 0.75504 0.73488 1.00000
  Tm6 Tm 0.75178 0.25000 0.74822 1.00000
  Tm7 Tm 0.25000 0.25000 0.74822 1.00000
  Tm8 Tm 0.25000 0.75178 0.74822 1.00000
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