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Pr3Nd3Si4

Alexandria ALEX

Alex-ID: agm005684648 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Pr3Nd3Si4
Alex-ID
agm005684648
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
266.63
ų
Cell a
4.3778
Å
Cell b
7.8042
Å
Cell c
7.8042
Å
α angle
89.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd3Si4
Pr
3.00 · 30.0%
Nd
3.00 · 30.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.6228
eV/atom
Corrected total energy
-56.5894
eV
Raw total energy
-56.5894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
10.9229
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Pr2NdSi2 Nd3Si2

Computed at

2023-06-29 09:03:11.997540

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: agm005684648).

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 agm005684648
data_agm005684648
_cell_length_a     4.37781
_cell_length_b     7.80419
_cell_length_c     7.80419
_cell_angle_alpha  89.79169
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.63080
_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 0.50000 0.82360 0.17640 1.00000
  Pr2 Pr 0.50000 0.32233 0.32357 1.00000
  Pr3 Pr 0.50000 0.67643 0.67767 1.00000
  Nd1 Nd 0.00000 0.50090 0.00079 1.00000
  Nd2 Nd 0.00000 0.99921 0.49910 1.00000
  Nd3 Nd 0.50000 0.17732 0.82268 1.00000
  Si1 Si 0.00000 0.60961 0.39039 1.00000
  Si2 Si 0.00000 0.38779 0.61221 1.00000
  Si3 Si 0.00000 0.89099 0.88819 1.00000
  Si4 Si 0.00000 0.11181 0.10901 1.00000
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