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Pr4Sm4In3

Alexandria ALEX

Alex-ID: agm009286765 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr4Sm4In3
Alex-ID
agm009286765
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.96
ų
Cell a
6.1497
Å
Cell b
6.1497
Å
Cell c
13.1650
Å
α angle
76.92
°
β angle
76.92
°
γ angle
44.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm4In3
Pr
4.00 · 36.4%
Sm
4.00 · 36.4%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.2335
eV/atom
Corrected total energy
-48.9075
eV
Raw total energy
-48.9075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_142_spg12

Decomposition

Sm2In Sm3In Pr5SmIn2

Computed at

2024-03-17 05:00:22.809179

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: agm009286765).

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 agm009286765
data_agm009286765
_cell_length_a     6.14969
_cell_length_b     6.14969
_cell_length_c     13.16501
_cell_angle_alpha  76.92334
_cell_angle_beta   76.92334
_cell_angle_gamma  44.59701
_cell_volume       338.95818
_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 0.28072 0.28072 0.09229 1.00000
  Pr2 Pr 0.71928 0.71928 0.90771 1.00000
  Pr3 Pr 0.90286 0.90286 0.64259 1.00000
  Pr4 Pr 0.09714 0.09714 0.35741 1.00000
  Sm1 Sm 0.53338 0.53338 0.17596 1.00000
  Sm2 Sm 0.64127 0.64127 0.55591 1.00000
  Sm3 Sm 0.35873 0.35873 0.44409 1.00000
  Sm4 Sm 0.46662 0.46662 0.82404 1.00000
  In1 In 0.81622 0.81622 0.27095 1.00000
  In2 In 0.18378 0.18378 0.72905 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
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