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Pm3Nd8Sm3

Alexandria ALEX

Alex-ID: agm003376865 · Space group: Immm (#71)

Basic Information

Formula
Pm3Nd8Sm3
Alex-ID
agm003376865
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
491.17
ų
Cell a
5.7711
Å
Cell b
9.9220
Å
Cell c
9.9220
Å
α angle
102.50
°
β angle
73.09
°
γ angle
73.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd8Sm3
Pm
3.00 · 21.4%
Nd
8.00 · 57.1%
Sm
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
0.1064
eV/atom
Corrected total energy
-65.1114
eV
Raw total energy
-65.1114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
18.4839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

PmNd3Sm4 Pm2Nd Nd

Computed at

2022-02-10 09:23:58.312792

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: agm003376865).

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 agm003376865
data_agm003376865
_cell_length_a     5.77107
_cell_length_b     9.92199
_cell_length_c     9.92199
_cell_angle_alpha  102.49979
_cell_angle_beta   73.09283
_cell_angle_gamma  73.09283
_cell_volume       491.16506
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.80292 0.19708 0.19708 1.00000
  Pm3 Pm 0.19708 0.80292 0.80292 1.00000
  Nd1 Nd 0.65872 0.11811 0.56446 1.00000
  Nd2 Nd 0.34128 0.88189 0.43554 1.00000
  Nd3 Nd 0.65872 0.56446 0.11811 1.00000
  Nd4 Nd 0.34128 0.43554 0.88189 1.00000
  Nd5 Nd 0.83779 0.76603 0.55839 1.00000
  Nd6 Nd 0.16221 0.23397 0.44161 1.00000
  Nd7 Nd 0.83779 0.55839 0.76603 1.00000
  Nd8 Nd 0.16221 0.44161 0.23397 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.81834 0.18166 1.00000
  Sm3 Sm 0.00000 0.18166 0.81834 1.00000
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