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PrSm5In6

Alexandria ALEX

Alex-ID: agm015196147 · Space group: Cmmm (#65)

Basic Information

Formula
PrSm5In6
Alex-ID
agm015196147
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
340.13
ų
Cell a
8.5081
Å
Cell b
8.5081
Å
Cell c
7.8280
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm5In6
Pr
1.00 · 8.3%
Sm
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.4696
eV/atom
Corrected total energy
-50.6540
eV
Raw total energy
-50.6540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
6.5826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PrSm4In5 SmIn

Computed at

2024-10-16 04:54:29.554501

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: agm015196147).

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 agm015196147
data_agm015196147
_cell_length_a     8.50813
_cell_length_b     8.50813
_cell_length_c     7.82801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11237
_cell_volume       340.13382
_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 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.16524 0.83476 0.50000 1.00000
  Sm2 Sm 0.83288 0.16712 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.16712 0.83288 0.00000 1.00000
  Sm5 Sm 0.83476 0.16524 0.50000 1.00000
  In1 In 0.33178 0.66822 0.25256 1.00000
  In2 In 0.33178 0.66822 0.74744 1.00000
  In3 In 0.00000 0.00000 0.74810 1.00000
  In4 In 0.00000 0.00000 0.25190 1.00000
  In5 In 0.66822 0.33178 0.25256 1.00000
  In6 In 0.66822 0.33178 0.74744 1.00000
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