Navigation

HEAS Data Platform · Materials Science Database

Pr5(Sm6Tm)2

Alexandria ALEX

Alex-ID: agm005649975 · Space group: Immm (#71)

Basic Information

Formula
Pr5(Sm6Tm)2
Alex-ID
agm005649975
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
669.07
ų
Cell a
5.1690
Å
Cell b
13.8377
Å
Cell c
13.8377
Å
α angle
43.63
°
β angle
79.27
°
γ angle
79.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(Sm6Tm)2
Pr
5.00 · 26.3%
Sm
12.00 · 63.2%
Tm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
0.1178
eV/atom
Corrected total energy
-87.3076
eV
Raw total energy
-87.3075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.0563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_247_spg12

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2023-06-26 07:38:14.674317

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: agm005649975).

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 agm005649975
data_agm005649975
_cell_length_a     5.16895
_cell_length_b     13.83771
_cell_length_c     13.83771
_cell_angle_alpha  43.63003
_cell_angle_beta   79.27286
_cell_angle_gamma  79.27285
_cell_volume       669.06872
_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 0.30168 0.19819 0.19819 1.00000
  Pr2 Pr 0.69838 0.30179 0.30179 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.30162 0.69821 0.69821 1.00000
  Pr5 Pr 0.69832 0.80181 0.80181 1.00000
  Sm1 Sm 0.09909 0.90094 0.90094 1.00000
  Sm2 Sm 0.19644 0.55096 0.05641 1.00000
  Sm3 Sm 0.19644 0.05641 0.55096 1.00000
  Sm4 Sm 0.59646 0.64919 0.15840 1.00000
  Sm5 Sm 0.59646 0.15840 0.64919 1.00000
  Sm6 Sm 0.09674 0.40349 0.40349 1.00000
  Sm7 Sm 0.90326 0.59651 0.59651 1.00000
  Sm8 Sm 0.40354 0.35081 0.84160 1.00000
  Sm9 Sm 0.40354 0.84160 0.35081 1.00000
  Sm10 Sm 0.80356 0.44904 0.94359 1.00000
  Sm11 Sm 0.80356 0.94359 0.44904 1.00000
  Sm12 Sm 0.90091 0.09906 0.09906 1.00000
  Tm1 Tm 0.00000 0.23531 0.76469 1.00000
  Tm2 Tm 1.00000 0.76469 0.23531 1.00000
Get direct link