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PrSm3In

Alexandria ALEX

Alex-ID: agm003706554 · Space group: R-3c (#167)

Basic Information

Formula
PrSm3In
Alex-ID
agm003706554
Elements
3
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
330.21
ų
Cell a
9.5661
Å
Cell b
9.5661
Å
Cell c
6.9184
Å
α angle
46.26
°
β angle
46.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm3In
Pr
2.00 · 20.0%
Sm
6.00 · 60.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1991
eV/atom
Formation energy
-0.0118
eV/atom
Corrected total energy
-43.5666
eV
Raw total energy
-43.5666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.0928
Total magnetisation
0.0044
μB

Additional Information

Prototype ID

ABC3_1104_spg167

Decomposition

Sm3In PrSm4 Pr5SmIn2

Computed at

2022-04-16 00:59:21.215482

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: agm003706554).

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 agm003706554
data_agm003706554
_cell_length_a     9.56610
_cell_length_b     9.56610
_cell_length_c     6.91840
_cell_angle_alpha  46.26273
_cell_angle_beta   46.26273
_cell_angle_gamma  60.00000
_cell_volume       330.20614
_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 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.25000 0.58227 0.25000 1.00000
  Sm2 Sm 0.41773 0.08227 0.75000 1.00000
  Sm3 Sm 0.08227 0.75000 0.75000 1.00000
  Sm4 Sm 0.91773 0.25000 0.25000 1.00000
  Sm5 Sm 0.58227 0.91773 0.25000 1.00000
  Sm6 Sm 0.75000 0.41773 0.75000 1.00000
  In1 In 0.75000 0.75000 0.75000 1.00000
  In2 In 0.25000 0.25000 0.25000 1.00000
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