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Pm5Nd2SmSc

Alexandria ALEX

Alex-ID: agm005161970 · Space group: Cmcm (#63)

Basic Information

Formula
Pm5Nd2SmSc
Alex-ID
agm005161970
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
613.81
ų
Cell a
5.4348
Å
Cell b
11.3728
Å
Cell c
10.2271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Nd2SmSc
Pm
10.00 · 55.6%
Nd
4.00 · 22.2%
Sm
2.00 · 11.1%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
0.1231
eV/atom
Corrected total energy
-86.4902
eV
Raw total energy
-86.4902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
27.4049
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Pm Pm2Nd Sc PmSm2

Computed at

2023-01-25 22:31:33.365523

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: agm005161970).

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 agm005161970
data_agm005161970
_cell_length_a     5.43476
_cell_length_b     11.37279
_cell_length_c     10.22712
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  103.82380
_cell_volume       613.81158
_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 0.37312 0.74624 0.00816 1.00000
  Pm2 Pm 0.72265 0.44529 0.82067 1.00000
  Pm3 Pm 0.50006 0.00012 0.75796 1.00000
  Pm4 Pm 0.27795 0.55589 0.69668 1.00000
  Pm5 Pm 0.00110 0.00220 0.50803 1.00000
  Pm6 Pm 0.62688 0.25377 0.50816 1.00000
  Pm7 Pm 0.27735 0.55471 0.32067 1.00000
  Pm8 Pm 0.49994 0.99988 0.25795 1.00000
  Pm9 Pm 0.72205 0.44411 0.19667 1.00000
  Pm10 Pm 0.99890 0.99780 0.00803 1.00000
  Nd1 Nd 0.88338 0.76676 0.76210 1.00000
  Nd2 Nd 0.11711 0.23423 0.75384 1.00000
  Nd3 Nd 0.11662 0.23324 0.26208 1.00000
  Nd4 Nd 0.88289 0.76577 0.25383 1.00000
  Sm1 Sm 0.60221 0.20442 0.00796 1.00000
  Sm2 Sm 0.39779 0.79558 0.50796 1.00000
  Sc1 Sc 0.78571 0.57142 0.50860 1.00000
  Sc2 Sc 0.21429 0.42858 0.00860 1.00000
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