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Pr3(Nd2In)2

Alexandria ALEX

Alex-ID: agm003333241 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(Nd2In)2
Alex-ID
agm003333241
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.71
ų
Cell a
5.4980
Å
Cell b
7.0072
Å
Cell c
9.8352
Å
α angle
59.82
°
β angle
73.80
°
γ angle
66.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Nd2In)2
Pr
3.00 · 33.3%
Nd
4.00 · 44.4%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-0.1766
eV/atom
Corrected total energy
-40.5700
eV
Raw total energy
-40.5700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6296
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_293_spg12

Decomposition

PrNd5In2 Pr5NdIn2 Pr

Computed at

2022-01-29 15:39:42.410557

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: agm003333241).

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 agm003333241
data_agm003333241
_cell_length_a     5.49800
_cell_length_b     7.00722
_cell_length_c     9.83521
_cell_angle_alpha  59.82413
_cell_angle_beta   73.79985
_cell_angle_gamma  66.90392
_cell_volume       299.70766
_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 0.57640 0.19617 0.65098 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.42360 0.80383 0.34902 1.00000
  Nd1 Nd 0.33014 0.37718 0.96230 1.00000
  Nd2 Nd 0.87717 0.58983 0.65549 1.00000
  Nd3 Nd 0.12283 0.41017 0.34451 1.00000
  Nd4 Nd 0.66986 0.62282 0.03770 1.00000
  In1 In 0.78854 0.10401 0.31879 1.00000
  In2 In 0.21146 0.89599 0.68121 1.00000
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