Navigation

HEAS Data Platform · Materials Science Database

Pr5(SmTm)2

Alexandria ALEX

Alex-ID: agm009375035 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr5(SmTm)2
Alex-ID
agm009375035
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.17
ų
Cell a
6.2997
Å
Cell b
6.2997
Å
Cell c
10.9480
Å
α angle
73.35
°
β angle
73.35
°
γ angle
48.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(SmTm)2
Pr
5.00 · 55.6%
Sm
2.00 · 22.2%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-42.1181
eV
Raw total energy
-42.1181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_368_spg12

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2024-05-15 11:36:44.983819

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: agm009375035).

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 agm009375035
data_agm009375035
_cell_length_a     6.29969
_cell_length_b     6.29969
_cell_length_c     10.94798
_cell_angle_alpha  73.35408
_cell_angle_beta   73.35408
_cell_angle_gamma  48.33716
_cell_volume       308.17427
_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 0.66605 0.66605 0.78053 1.00000
  Pr2 Pr 0.33395 0.33395 0.21948 1.00000
  Pr3 Pr 0.99917 0.99917 0.66695 1.00000
  Pr4 Pr 0.00083 0.00083 0.33305 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.66807 0.66807 0.44214 1.00000
  Sm2 Sm 0.33193 0.33193 0.55786 1.00000
  Tm1 Tm 0.66884 0.66884 0.10933 1.00000
  Tm2 Tm 0.33116 0.33116 0.89067 1.00000
Get direct link