Navigation

HEAS Data Platform · Materials Science Database

Pm5Nd6In

Alexandria ALEX

Alex-ID: agm006115899 · Space group: Immm (#71)

Basic Information

Formula
Pm5Nd6In
Alex-ID
agm006115899
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
402.61
ų
Cell a
5.0778
Å
Cell b
9.6201
Å
Cell c
9.6201
Å
α angle
107.07
°
β angle
105.28
°
γ angle
105.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Nd6In
In
1.00 · 8.3%
Nd
6.00 · 50.0%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.0563
eV/atom
Corrected total energy
-55.8324
eV
Raw total energy
-55.8324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
14.8600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

PmNd5In2 Pm2Nd Nd

Computed at

2023-08-29 02:39:48.647527

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: agm006115899).

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 agm006115899
data_agm006115899
_cell_length_a     5.07777
_cell_length_b     9.62011
_cell_length_c     9.62011
_cell_angle_alpha  107.07360
_cell_angle_beta   105.28439
_cell_angle_gamma  105.28439
_cell_volume       402.61027
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.24401 0.08017 0.40761 1.00000
  Nd2 Nd 0.75599 0.59239 0.91983 1.00000
  Nd3 Nd 0.74301 0.24293 0.24293 1.00000
  Nd4 Nd 0.25699 0.75707 0.75707 1.00000
  Nd5 Nd 0.24401 0.40761 0.08017 1.00000
  Nd6 Nd 0.75599 0.91983 0.59239 1.00000
  Pm1 Pm 0.50000 0.16725 0.83275 1.00000
  Pm2 Pm 0.00000 0.33634 0.66366 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 1.00000 0.66366 0.33634 1.00000
  Pm5 Pm 0.50000 0.83275 0.16725 1.00000
Get direct link