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PmNd6Sm5

Alexandria ALEX

Alex-ID: agm006118568 · Space group: Immm (#71)

Basic Information

Formula
PmNd6Sm5
Alex-ID
agm006118568
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
414.58
ų
Cell a
5.1724
Å
Cell b
10.3404
Å
Cell c
9.6716
Å
α angle
122.31
°
β angle
105.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd6Sm5
Nd
6.00 · 50.0%
Sm
5.00 · 41.7%
Pm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-56.7973
eV
Raw total energy
-56.7973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
18.5873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Nd3Sm5 PmNd3Sm4 Nd

Computed at

2023-09-02 07:46:48.775546

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: agm006118568).

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 agm006118568
data_agm006118568
_cell_length_a     5.17240
_cell_length_b     10.34038
_cell_length_c     9.67164
_cell_angle_alpha  122.31401
_cell_angle_beta   105.55635
_cell_angle_gamma  90.00070
_cell_volume       414.57617
_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 0.83328 0.58313 0.66653 1.00000
  Nd2 Nd 0.83328 0.08340 0.66653 1.00000
  Nd3 Nd 0.50002 0.74981 0.00000 1.00000
  Nd4 Nd 0.49998 0.25019 1.00000 1.00000
  Nd5 Nd 0.16672 0.91660 0.33347 1.00000
  Nd6 Nd 0.16672 0.41687 0.33347 1.00000
  Sm1 Sm 0.66687 0.16687 0.33374 1.00000
  Sm2 Sm 0.33345 0.33342 0.66685 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.66655 0.66658 0.33315 1.00000
  Sm5 Sm 0.33313 0.83313 0.66626 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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