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PrSm3

Alexandria ALEX

Alex-ID: agm010189355 · Space group: R-3m (#166)

Basic Information

Formula
PrSm3
Alex-ID
agm010189355
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
413.84
ų
Cell a
9.8114
Å
Cell b
9.8114
Å
Cell c
9.8114
Å
α angle
43.99
°
β angle
43.99
°
γ angle
43.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm3
Pr
3.00 · 25.0%
Sm
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-56.6563
eV
Raw total energy
-56.6563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
18.0119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1727_spg155

Decomposition

PrSm4 Pr

Computed at

2024-04-23 19:07:39.828019

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: agm010189355).

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 agm010189355
data_agm010189355
_cell_length_a     9.81140
_cell_length_b     9.81140
_cell_length_c     9.81140
_cell_angle_alpha  43.99290
_cell_angle_beta   43.99290
_cell_angle_gamma  43.99290
_cell_volume       413.84134
_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 0.77756 0.77756 0.77756 1.00000
  Pr2 Pr 0.22244 0.22244 0.22244 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.72253 0.72253 0.22298 1.00000
  Sm2 Sm 0.72253 0.22298 0.72253 1.00000
  Sm3 Sm 0.22298 0.72253 0.72253 1.00000
  Sm4 Sm 0.50000 0.50000 0.00000 1.00000
  Sm5 Sm 0.00000 0.50000 0.50000 1.00000
  Sm6 Sm 0.50000 0.00000 0.50000 1.00000
  Sm7 Sm 0.27747 0.77702 0.27747 1.00000
  Sm8 Sm 0.27747 0.27747 0.77702 1.00000
  Sm9 Sm 0.77702 0.27747 0.27747 1.00000
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