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Pr3Sm4Tm

Alexandria ALEX

Alex-ID: agm017282882 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Sm4Tm
Alex-ID
agm017282882
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.26
ų
Cell a
12.3351
Å
Cell b
12.3351
Å
Cell c
6.3302
Å
α angle
75.10
°
β angle
104.90
°
γ angle
162.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm4Tm
Pr
3.00 · 37.5%
Sm
4.00 · 50.0%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-37.6814
eV
Raw total energy
-37.6814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
9.1196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_66_spg6

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2025-03-02 02:01:17

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: agm017282882).

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 agm017282882
data_agm017282882
_cell_length_a     12.33508
_cell_length_b     12.33508
_cell_length_c     6.33016
_cell_angle_alpha  75.10400
_cell_angle_beta   104.89600
_cell_angle_gamma  162.91362
_cell_volume       273.26046
_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 0.74920 0.25080 0.74834 1.00000
  Pr3 Pr 0.25080 0.74920 0.25166 1.00000
  Sm1 Sm 0.37562 0.62438 0.04036 1.00000
  Sm2 Sm 0.62438 0.37562 0.95964 1.00000
  Sm3 Sm 0.12326 0.87674 0.45938 1.00000
  Sm4 Sm 0.87674 0.12326 0.54062 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
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