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Pm8Nd5Sm

Alexandria ALEX

Alex-ID: agm006111844 · Space group: I-4 (#82)

Basic Information

Formula
Pm8Nd5Sm
Alex-ID
agm006111844
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
494.11
ų
Cell a
8.6330
Å
Cell b
8.6330
Å
Cell c
8.6330
Å
α angle
111.13
°
β angle
106.21
°
γ angle
111.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Nd5Sm
Pm
8.00 · 57.1%
Nd
5.00 · 35.7%
Sm
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2329
eV/atom
Formation energy
0.2298
eV/atom
Corrected total energy
-63.3730
eV
Raw total energy
-63.3730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.3615
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

PmNd3Sm4 Pm2Nd Nd

Computed at

2023-08-11 05:02:58.912735

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: agm006111844).

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 agm006111844
data_agm006111844
_cell_length_a     8.63302
_cell_length_b     8.63304
_cell_length_c     8.63302
_cell_angle_alpha  111.12548
_cell_angle_beta   106.21094
_cell_angle_gamma  111.12554
_cell_volume       494.10533
_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 0.17286 0.73586 0.07284 1.00000
  Pm2 Pm 0.92716 0.10002 0.66302 1.00000
  Pm3 Pm 0.72447 0.25389 0.32867 1.00000
  Pm4 Pm 0.67133 0.39580 0.92522 1.00000
  Pm5 Pm 0.52942 0.60420 0.27553 1.00000
  Pm6 Pm 0.56300 0.89998 0.82714 1.00000
  Pm7 Pm 0.33698 0.26414 0.43700 1.00000
  Pm8 Pm 0.07478 0.74611 0.47058 1.00000
  Nd1 Nd 0.03312 0.31734 0.13529 1.00000
  Nd2 Nd 0.86471 0.89783 0.18204 1.00000
  Nd3 Nd 0.81795 0.68266 0.71578 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Nd5 Nd 0.28422 0.10217 0.96688 1.00000
  Sm1 Sm 0.25000 0.50000 0.75000 1.00000
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