Navigation

HEAS Data Platform · Materials Science Database

Pr6Nd5In

Alexandria ALEX

Alex-ID: agm006115854 · Space group: Immm (#71)

Basic Information

Formula
Pr6Nd5In
Alex-ID
agm006115854
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
412.78
ų
Cell a
5.1201
Å
Cell b
9.7039
Å
Cell c
9.7039
Å
α angle
107.14
°
β angle
105.30
°
γ angle
105.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Nd5In
Pr
6.00 · 50.0%
Nd
5.00 · 41.7%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.0555
eV/atom
Corrected total energy
-56.0007
eV
Raw total energy
-56.0007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
14.9883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

PrNd5In2 PrNd2 Pr

Computed at

2023-08-29 03:58:01.863352

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: agm006115854).

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 agm006115854
data_agm006115854
_cell_length_a     5.12011
_cell_length_b     9.70386
_cell_length_c     9.70386
_cell_angle_alpha  107.13541
_cell_angle_beta   105.29662
_cell_angle_gamma  105.29661
_cell_volume       412.77671
_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 0.24311 0.07996 0.40632 1.00000
  Pr2 Pr 0.75689 0.59368 0.92004 1.00000
  Pr3 Pr 0.74249 0.24248 0.24248 1.00000
  Pr4 Pr 0.25751 0.75752 0.75752 1.00000
  Pr5 Pr 0.24311 0.40632 0.07996 1.00000
  Pr6 Pr 0.75689 0.92004 0.59368 1.00000
  Nd1 Nd 0.50000 0.16740 0.83260 1.00000
  Nd2 Nd 0.00000 0.33642 0.66358 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 1.00000 0.66358 0.33642 1.00000
  Nd5 Nd 0.50000 0.83260 0.16740 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
Get direct link