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Pr2Nd4SmIn2

Alexandria ALEX

Alex-ID: agm004569596 · Space group: P-1 (#2)

Basic Information

Formula
Pr2Nd4SmIn2
Alex-ID
agm004569596
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
302.39
ų
Cell a
6.4611
Å
Cell b
8.4196
Å
Cell c
6.8399
Å
α angle
113.06
°
β angle
117.96
°
γ angle
79.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd4SmIn2
Pr
2.00 · 22.2%
Nd
4.00 · 44.4%
Sm
1.00 · 11.1%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-0.1281
eV/atom
Corrected total energy
-40.0728
eV
Raw total energy
-40.0728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9285
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C2D4_225_spg2

Decomposition

Pr5NdIn2 NdSm5In2 PrSm4 PrNd5In2

Computed at

2022-06-19 14:22:25.715828

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: agm004569596).

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 agm004569596
data_agm004569596
_cell_length_a     6.46112
_cell_length_b     8.41960
_cell_length_c     6.83987
_cell_angle_alpha  113.06104
_cell_angle_beta   117.95501
_cell_angle_gamma  79.87543
_cell_volume       302.39312
_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 0.18037 0.82046 0.48128 1.00000
  Pr2 Pr 0.81963 0.17954 0.51872 1.00000
  Nd1 Nd 0.59641 0.77174 0.02069 1.00000
  Nd2 Nd 0.69307 0.62040 0.46817 1.00000
  Nd3 Nd 0.40359 0.22826 0.97931 1.00000
  Nd4 Nd 0.30693 0.37960 0.53183 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.86391 0.40549 0.04954 1.00000
  In2 In 0.13609 0.59451 0.95046 1.00000
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