Navigation

HEAS Data Platform · Materials Science Database

Pm5Nd6Sm

Alexandria ALEX

Alex-ID: agm006118570 · Space group: Immm (#71)

Basic Information

Formula
Pm5Nd6Sm
Alex-ID
agm006118570
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
416.77
ų
Cell a
5.1838
Å
Cell b
10.3587
Å
Cell c
9.6793
Å
α angle
122.25
°
β angle
105.57
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Nd6Sm
Nd
6.00 · 50.0%
Sm
1.00 · 8.3%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-56.9300
eV
Raw total energy
-56.9300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
18.9135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

PmNd3Sm4 Pm2Nd Nd

Computed at

2023-09-02 08:07:33.818226

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: agm006118570).

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 agm006118570
data_agm006118570
_cell_length_a     5.18380
_cell_length_b     10.35868
_cell_length_c     9.67927
_cell_angle_alpha  122.25246
_cell_angle_beta   105.57049
_cell_angle_gamma  90.03698
_cell_volume       416.76760
_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
  Nd1 Nd 0.83341 0.58354 0.66683 1.00000
  Nd2 Nd 0.83342 0.08329 0.66683 1.00000
  Nd3 Nd 0.49999 0.75018 0.00000 1.00000
  Nd4 Nd 0.50001 0.24982 1.00000 1.00000
  Nd5 Nd 0.16658 0.91671 0.33317 1.00000
  Nd6 Nd 0.16659 0.41646 0.33317 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.66645 0.16645 0.33291 1.00000
  Pm2 Pm 0.33322 0.33321 0.66643 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66678 0.66679 0.33357 1.00000
  Pm5 Pm 0.33355 0.83355 0.66709 1.00000
Get direct link