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PmNd3Sm5

Alexandria ALEX

Alex-ID: agm005960290 · Space group: C2/c (#15)

Basic Information

Formula
PmNd3Sm5
Alex-ID
agm005960290
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
636.32
ų
Cell a
6.2194
Å
Cell b
11.1748
Å
Cell c
11.6794
Å
α angle
123.71
°
β angle
90.00
°
γ angle
106.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd3Sm5
Pm
2.00 · 11.1%
Nd
6.00 · 33.3%
Sm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2811
eV/atom
Formation energy
0.2795
eV/atom
Corrected total energy
-80.3392
eV
Raw total energy
-80.3392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
25.2993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_368_spg15

Decomposition

NdSm5 PmNd3Sm4 PmSm2

Computed at

2023-08-01 03:57:59.054751

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: agm005960290).

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 agm005960290
data_agm005960290
_cell_length_a     6.21938
_cell_length_b     11.17480
_cell_length_c     11.67938
_cell_angle_alpha  123.71186
_cell_angle_beta   90.00000
_cell_angle_gamma  106.15741
_cell_volume       636.31849
_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 0.90651 0.00000 0.75000 1.00000
  Pm2 Pm 0.09349 1.00000 0.25000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.40494 0.36047 0.32886 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.59506 0.63953 0.67114 1.00000
  Nd5 Nd 0.95553 0.36047 0.82886 1.00000
  Nd6 Nd 0.04447 0.63953 0.17114 1.00000
  Sm1 Sm 0.42241 1.00000 0.75000 1.00000
  Sm2 Sm 0.61759 0.64319 0.98029 1.00000
  Sm3 Sm 0.82643 0.28146 0.13509 1.00000
  Sm4 Sm 0.38241 0.35681 0.01971 1.00000
  Sm5 Sm 0.54498 0.71854 0.36491 1.00000
  Sm6 Sm 0.57759 0.00000 0.25000 1.00000
  Sm7 Sm 0.02560 0.64319 0.48029 1.00000
  Sm8 Sm 0.97440 0.35681 0.51971 1.00000
  Sm9 Sm 0.45502 0.28146 0.63509 1.00000
  Sm10 Sm 0.17357 0.71854 0.86491 1.00000
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