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Pr6Sm2In

Alexandria ALEX

Alex-ID: agm005682065 · Space group: Ibam (#72)

Basic Information

Formula
Pr6Sm2In
Alex-ID
agm005682065
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
612.24
ų
Cell a
11.6232
Å
Cell b
6.4184
Å
Cell c
11.6232
Å
α angle
105.99
°
β angle
47.77
°
γ angle
105.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Sm2In
Pr
12.00 · 66.7%
Sm
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-0.0403
eV/atom
Corrected total energy
-82.5669
eV
Raw total energy
-82.5669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
23.4784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

PrSm4 Pr5SmIn2 Pr

Computed at

2023-07-08 07:00:34.094770

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: agm005682065).

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 agm005682065
data_agm005682065
_cell_length_a     11.62321
_cell_length_b     6.41844
_cell_length_c     11.62320
_cell_angle_alpha  105.98534
_cell_angle_beta   47.76847
_cell_angle_gamma  105.98533
_cell_volume       612.23623
_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 0.35001 0.56506 0.49497 1.00000
  Pr2 Pr 0.50503 0.93494 0.64999 1.00000
  Pr3 Pr 0.64999 0.43494 0.50503 1.00000
  Pr4 Pr 0.49497 0.06506 0.35001 1.00000
  Pr5 Pr 0.08282 0.08272 0.58208 1.00000
  Pr6 Pr 0.41792 0.41728 0.91718 1.00000
  Pr7 Pr 0.91718 0.91728 0.41792 1.00000
  Pr8 Pr 0.58208 0.58272 0.08282 1.00000
  Pr9 Pr 0.14893 0.71807 0.00599 1.00000
  Pr10 Pr 0.99401 0.78193 0.85107 1.00000
  Pr11 Pr 0.85107 0.28193 0.99401 1.00000
  Pr12 Pr 0.00599 0.21807 0.14893 1.00000
  Sm1 Sm 0.17161 0.57070 0.32795 1.00000
  Sm2 Sm 0.67205 0.92930 0.82839 1.00000
  Sm3 Sm 0.82839 0.42930 0.67205 1.00000
  Sm4 Sm 0.32795 0.07070 0.17161 1.00000
  In1 In 0.74941 0.75000 0.25059 1.00000
  In2 In 0.25059 0.25000 0.74941 1.00000
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