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Pr3Sm6In

Alexandria ALEX

Alex-ID: agm003577367 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pr3Sm6In
Alex-ID
agm003577367
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
678.84
ų
Cell a
6.3586
Å
Cell b
11.2632
Å
Cell c
11.2632
Å
α angle
122.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm6In
Pr
6.00 · 30.0%
Sm
12.00 · 60.0%
In
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
0.0043
eV/atom
Corrected total energy
-90.8399
eV
Raw total energy
-90.8399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
27.7322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_279_spg36

Decomposition

Sm3In PrSm4 Pr5SmIn2

Computed at

2022-03-29 15:02:32.755987

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: agm003577367).

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 agm003577367
data_agm003577367
_cell_length_a     6.35856
_cell_length_b     11.26323
_cell_length_c     11.26323
_cell_angle_alpha  122.69563
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       678.83733
_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 0.41716 0.95463 0.71311 1.00000
  Pr2 Pr 0.91716 0.71311 0.95463 1.00000
  Pr3 Pr 0.07385 0.39543 0.60457 1.00000
  Pr4 Pr 0.57385 0.60457 0.39543 1.00000
  Pr5 Pr 0.91716 0.04537 0.28689 1.00000
  Pr6 Pr 0.41716 0.28689 0.04537 1.00000
  Sm1 Sm 0.04537 0.71224 0.63118 1.00000
  Sm2 Sm 0.54537 0.63118 0.71224 1.00000
  Sm3 Sm 0.38063 0.56562 0.96397 1.00000
  Sm4 Sm 0.88063 0.96397 0.56562 1.00000
  Sm5 Sm 0.41243 0.93997 0.06003 1.00000
  Sm6 Sm 0.65082 0.28944 0.71056 1.00000
  Sm7 Sm 0.15082 0.71056 0.28944 1.00000
  Sm8 Sm 0.91243 0.06003 0.93997 1.00000
  Sm9 Sm 0.38063 0.03603 0.43438 1.00000
  Sm10 Sm 0.88063 0.43438 0.03603 1.00000
  Sm11 Sm 0.04537 0.36882 0.28776 1.00000
  Sm12 Sm 0.54537 0.28776 0.36882 1.00000
  In1 In 0.16194 0.23558 0.76442 1.00000
  In2 In 0.66194 0.76442 0.23558 1.00000
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