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PrNd2SmIn4

Alexandria ALEX

Alex-ID: agm034878875 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrNd2SmIn4
Alex-ID
agm034878875
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
464.31
ų
Cell a
7.7430
Å
Cell b
7.7430
Å
Cell c
7.7445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2SmIn4
Pr
2.00 · 12.5%
Nd
4.00 · 25.0%
Sm
2.00 · 12.5%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.4760
eV/atom
Corrected total energy
-67.8775
eV
Raw total energy
-67.8775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
9.9361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_888_spg123

Decomposition

PrNd2In3 Nd2SmIn3 PrSmIn2

Computed at

2024-11-07 19:24:07.463088

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: agm034878875).

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 agm034878875
data_agm034878875
_cell_length_a     7.74301
_cell_length_b     7.74301
_cell_length_c     7.74446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       464.31281
_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 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  In1 In 0.25140 0.25140 0.25234 1.00000
  In2 In 0.25140 0.25140 0.74766 1.00000
  In3 In 0.74860 0.74860 0.25234 1.00000
  In4 In 0.74860 0.74860 0.74766 1.00000
  In5 In 0.74860 0.25140 0.25234 1.00000
  In6 In 0.25140 0.74860 0.25234 1.00000
  In7 In 0.74860 0.25140 0.74766 1.00000
  In8 In 0.25140 0.74860 0.74766 1.00000
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