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Pr4Sm7In

Alexandria ALEX

Alex-ID: agm003669092 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Sm7In
Alex-ID
agm003669092
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.37
ų
Cell a
6.0580
Å
Cell b
8.7183
Å
Cell c
9.8814
Å
α angle
60.86
°
β angle
72.15
°
γ angle
69.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm7In
Pr
4.00 · 33.3%
Sm
7.00 · 58.3%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2186
eV/atom
Formation energy
0.1266
eV/atom
Corrected total energy
-53.4512
eV
Raw total energy
-53.4512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
16.8106
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

Sm3In PrSm4 Pr5SmIn2

Computed at

2022-04-20 09:28:08.730174

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: agm003669092).

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 agm003669092
data_agm003669092
_cell_length_a     6.05801
_cell_length_b     8.71826
_cell_length_c     9.88140
_cell_angle_alpha  60.85515
_cell_angle_beta   72.14940
_cell_angle_gamma  69.66966
_cell_volume       421.36636
_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 0.59723 0.29087 0.51467 1.00000
  Pr2 Pr 0.40277 0.70913 0.48533 1.00000
  Pr3 Pr 0.72884 0.81499 0.72732 1.00000
  Pr4 Pr 0.27116 0.18501 0.27268 1.00000
  Sm1 Sm 0.84263 0.97701 0.33772 1.00000
  Sm2 Sm 0.15737 0.02299 0.66228 1.00000
  Sm3 Sm 0.06579 0.59245 0.27597 1.00000
  Sm4 Sm 0.93421 0.40755 0.72403 1.00000
  Sm5 Sm 0.27948 0.54299 0.89806 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.72052 0.45701 0.10194 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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