Navigation

HEAS Data Platform · Materials Science Database

Pr2(NdIn)5

Alexandria ALEX

Alex-ID: agm003374701 · Space group: C2/m (#12)

Basic Information

Formula
Pr2(NdIn)5
Alex-ID
agm003374701
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.47
ų
Cell a
5.3287
Å
Cell b
6.4886
Å
Cell c
12.3114
Å
α angle
107.07
°
β angle
90.00
°
γ angle
114.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(NdIn)5
Pr
2.00 · 16.7%
Nd
5.00 · 41.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-0.3019
eV/atom
Corrected total energy
-50.9002
eV
Raw total energy
-50.9002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
12.1992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

PrNd2In3 PrNd5In2 Pr2NdIn3

Computed at

2022-02-08 18:58:43.277682

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: agm003374701).

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 agm003374701
data_agm003374701
_cell_length_a     5.32867
_cell_length_b     6.48864
_cell_length_c     12.31142
_cell_angle_alpha  107.07009
_cell_angle_beta   90.00000
_cell_angle_gamma  114.24348
_cell_volume       367.47308
_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 0.06960 0.13920 0.75511 1.00000
  Pr2 Pr 0.93040 0.86080 0.24489 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.65416 0.30831 0.00314 1.00000
  Nd3 Nd 0.63031 0.26061 0.27625 1.00000
  Nd4 Nd 0.36969 0.73939 0.72375 1.00000
  Nd5 Nd 0.34584 0.69169 0.99686 1.00000
  In1 In 0.17633 0.35265 0.46365 1.00000
  In2 In 0.73957 0.47914 0.77405 1.00000
  In3 In 0.26043 0.52086 0.22595 1.00000
  In4 In 0.82367 0.64735 0.53635 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
Get direct link