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PmNd5Sm6

Alexandria ALEX

Alex-ID: agm014168587 · Space group: P-31m (#162)

Basic Information

Formula
PmNd5Sm6
Alex-ID
agm014168587
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
413.06
ų
Cell a
6.3534
Å
Cell b
6.3534
Å
Cell c
11.8157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd5Sm6
Pm
1.00 · 8.3%
Nd
5.00 · 41.7%
Sm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-56.9277
eV
Raw total energy
-56.9277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
13.5850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_76_spg65

Decomposition

Nd3Sm5 PmNd3Sm4 Nd

Computed at

2025-01-02 17:41:51

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: agm014168587).

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 agm014168587
data_agm014168587
_cell_length_a     6.35344
_cell_length_b     6.35344
_cell_length_c     11.81574
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       413.05682
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.66667 0.33333 0.50000 1.00000
  Nd2 Nd 0.33333 0.66667 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.66667 0.33333 0.00000 1.00000
  Nd5 Nd 0.33333 0.66667 0.50000 1.00000
  Sm1 Sm 0.00000 0.33311 0.24968 1.00000
  Sm2 Sm 0.66689 0.00000 0.75032 1.00000
  Sm3 Sm 0.33311 0.33311 0.75032 1.00000
  Sm4 Sm 0.66689 0.66689 0.24968 1.00000
  Sm5 Sm 0.33311 0.00000 0.24968 1.00000
  Sm6 Sm 0.00000 0.66689 0.75032 1.00000
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