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Pm6NdIn5

Alexandria ALEX

Alex-ID: agm006134367 · Space group: Immm (#71)

Basic Information

Formula
Pm6NdIn5
Alex-ID
agm006134367
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
352.52
ų
Cell a
5.0814
Å
Cell b
9.0460
Å
Cell c
9.2610
Å
α angle
119.24
°
β angle
105.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6NdIn5
In
5.00 · 41.7%
Nd
1.00 · 8.3%
Pm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.3825
eV/atom
Corrected total energy
-51.7147
eV
Raw total energy
-51.7147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
12.1250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pm5In3 Pm5NdIn6 PmNd2In3

Computed at

2023-08-28 07:09:06.701761

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: agm006134367).

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 agm006134367
data_agm006134367
_cell_length_a     5.08137
_cell_length_b     9.04597
_cell_length_c     9.26103
_cell_angle_alpha  119.23897
_cell_angle_beta   105.96517
_cell_angle_gamma  90.00248
_cell_volume       352.51520
_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 0.65423 0.15424 0.30848 1.00000
  In2 In 0.32473 0.32471 0.64937 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.67527 0.67529 0.35063 1.00000
  In5 In 0.34577 0.84576 0.69152 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.82944 0.56659 0.65853 1.00000
  Pm2 Pm 0.82944 0.09197 0.65855 1.00000
  Pm3 Pm 0.50000 0.72927 0.99999 1.00000
  Pm4 Pm 0.50000 0.27073 0.00001 1.00000
  Pm5 Pm 0.17056 0.90803 0.34145 1.00000
  Pm6 Pm 0.17056 0.43341 0.34147 1.00000
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