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PmPr6Nd2Sm3

Alexandria ALEX

Alex-ID: agm004656641 · Space group: C2/m (#12)

Basic Information

Formula
PmPr6Nd2Sm3
Alex-ID
agm004656641
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
424.02
ų
Cell a
6.3905
Å
Cell b
6.3905
Å
Cell c
12.1798
Å
α angle
95.04
°
β angle
95.04
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr6Nd2Sm3
Pm
1.00 · 8.3%
Pr
6.00 · 50.0%
Nd
2.00 · 16.7%
Sm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-56.9771
eV
Raw total energy
-56.9771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
18.4256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

PrNd2 Pm2Nd PrSm4 Pr

Computed at

2022-06-28 21:46:33.022391

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: agm004656641).

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 agm004656641
data_agm004656641
_cell_length_a     6.39048
_cell_length_b     6.39048
_cell_length_c     12.17985
_cell_angle_alpha  95.03794
_cell_angle_beta   95.03794
_cell_angle_gamma  120.01149
_cell_volume       424.01635
_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
  Pr1 Pr 0.91624 0.58318 0.74877 1.00000
  Pr2 Pr 0.75042 0.75042 0.25115 1.00000
  Pr3 Pr 0.08376 0.41682 0.25123 1.00000
  Pr4 Pr 0.58318 0.91624 0.74877 1.00000
  Pr5 Pr 0.24958 0.24958 0.74885 1.00000
  Pr6 Pr 0.41682 0.08376 0.25123 1.00000
  Nd1 Nd 0.33317 0.66683 0.00000 1.00000
  Nd2 Nd 0.66683 0.33317 0.00000 1.00000
  Sm1 Sm 0.16648 0.83352 0.50000 1.00000
  Sm2 Sm 0.83352 0.16648 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
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