Navigation

HEAS Data Platform · Materials Science Database

Pr3Nd6In

Alexandria ALEX

Alex-ID: agm005954841 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pr3Nd6In
Alex-ID
agm005954841
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
697.71
ų
Cell a
3.6718
Å
Cell b
12.6232
Å
Cell c
15.0948
Å
α angle
94.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd6In
Pr
6.00 · 30.0%
Nd
12.00 · 60.0%
In
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-0.0064
eV/atom
Corrected total energy
-91.6394
eV
Raw total energy
-91.6394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
27.5860
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C6_1275_spg11

Decomposition

PrNd5In2 PrNd2 Pr

Computed at

2023-09-15 17:08:14

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: agm005954841).

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 agm005954841
data_agm005954841
_cell_length_a     3.67176
_cell_length_b     12.62325
_cell_length_c     15.09484
_cell_angle_alpha  94.26053
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       697.70546
_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 0.25000 0.10292 0.58172 1.00000
  Pr2 Pr 0.75000 0.89708 0.41828 1.00000
  Pr3 Pr 0.25000 0.42930 0.31691 1.00000
  Pr4 Pr 0.75000 0.57070 0.68309 1.00000
  Pr5 Pr 0.25000 0.05383 0.80250 1.00000
  Pr6 Pr 0.75000 0.94617 0.19750 1.00000
  Nd1 Nd 0.25000 0.37833 0.54227 1.00000
  Nd2 Nd 0.75000 0.62167 0.45773 1.00000
  Nd3 Nd 0.25000 0.88815 0.99651 1.00000
  Nd4 Nd 0.75000 0.11185 0.00349 1.00000
  Nd5 Nd 0.25000 0.81143 0.61265 1.00000
  Nd6 Nd 0.75000 0.18857 0.38735 1.00000
  Nd7 Nd 0.25000 0.69396 0.24394 1.00000
  Nd8 Nd 0.75000 0.30604 0.75606 1.00000
  Nd9 Nd 0.25000 0.55822 0.89636 1.00000
  Nd10 Nd 0.75000 0.44178 0.10364 1.00000
  Nd11 Nd 0.25000 0.20960 0.18133 1.00000
  Nd12 Nd 0.75000 0.79040 0.81867 1.00000
  In1 In 0.25000 0.30722 0.94424 1.00000
  In2 In 0.75000 0.69278 0.05576 1.00000
Get direct link