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Pr2Nd5Sm12

Alexandria ALEX

Alex-ID: agm003372274 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd5Sm12
Alex-ID
agm003372274
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
664.95
ų
Cell a
9.3971
Å
Cell b
12.5661
Å
Cell c
8.8631
Å
α angle
132.51
°
β angle
90.00
°
γ angle
111.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd5Sm12
Pr
2.00 · 10.5%
Nd
5.00 · 26.3%
Sm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1307
eV/atom
Formation energy
0.1284
eV/atom
Corrected total energy
-87.6721
eV
Raw total energy
-87.6721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.8741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Nd3Sm5 Nd PrSm4

Computed at

2022-02-07 12:04:27.832858

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: agm003372274).

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 agm003372274
data_agm003372274
_cell_length_a     9.39714
_cell_length_b     12.56608
_cell_length_c     8.86311
_cell_angle_alpha  132.50608
_cell_angle_beta   90.00000
_cell_angle_gamma  111.95690
_cell_volume       664.95465
_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
  Pr1 Pr 0.67177 0.00000 1.00000 1.00000
  Pr2 Pr 0.32823 1.00000 0.00000 1.00000
  Nd1 Nd 0.28928 0.57856 0.61039 1.00000
  Nd2 Nd 0.23190 0.46379 0.89501 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.76810 0.53621 0.10499 1.00000
  Nd5 Nd 0.71072 0.42144 0.38961 1.00000
  Sm1 Sm 0.07147 0.14293 0.26607 1.00000
  Sm2 Sm 0.03195 0.70488 0.94661 1.00000
  Sm3 Sm 0.67294 0.70488 0.94661 1.00000
  Sm4 Sm 0.17447 0.73747 0.41372 1.00000
  Sm5 Sm 0.56299 0.73747 0.41372 1.00000
  Sm6 Sm 0.55751 0.11502 0.77186 1.00000
  Sm7 Sm 0.44249 0.88498 0.22814 1.00000
  Sm8 Sm 0.82553 0.26253 0.58628 1.00000
  Sm9 Sm 0.43701 0.26253 0.58628 1.00000
  Sm10 Sm 0.96805 0.29512 0.05339 1.00000
  Sm11 Sm 0.32706 0.29512 0.05339 1.00000
  Sm12 Sm 0.92853 0.85707 0.73393 1.00000
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