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Pr2Nd8Sm3

Alexandria ALEX

Alex-ID: agm010226450 · Space group: P-1 (#2)

Basic Information

Formula
Pr2Nd8Sm3
Alex-ID
agm010226450
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
456.49
ų
Cell a
6.3648
Å
Cell b
6.3635
Å
Cell c
11.6302
Å
α angle
100.49
°
β angle
89.97
°
γ angle
99.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd8Sm3
Pr
2.00 · 15.4%
Nd
8.00 · 61.5%
Sm
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-61.6852
eV
Raw total energy
-61.6852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_689_spg12

Decomposition

PrNd2 Nd PrSm4

Computed at

2024-05-05 07:26:11.495221

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: agm010226450).

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 agm010226450
data_agm010226450
_cell_length_a     6.36480
_cell_length_b     6.36347
_cell_length_c     11.63018
_cell_angle_alpha  100.48517
_cell_angle_beta   89.96810
_cell_angle_gamma  99.59578
_cell_volume       456.48647
_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 0.53876 0.23013 0.42257 1.00000
  Pr2 Pr 0.46124 0.76987 0.57743 1.00000
  Nd1 Nd 0.30767 0.84603 0.88546 1.00000
  Nd2 Nd 0.69233 0.15397 0.11454 1.00000
  Nd3 Nd 0.38420 0.30806 0.73201 1.00000
  Nd4 Nd 0.61580 0.69194 0.26799 1.00000
  Nd5 Nd 0.84694 0.07728 0.80853 1.00000
  Nd6 Nd 0.92304 0.53798 0.65436 1.00000
  Nd7 Nd 0.07696 0.46202 0.34564 1.00000
  Nd8 Nd 0.15306 0.92272 0.19147 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.76930 0.61471 0.96171 1.00000
  Sm3 Sm 0.23070 0.38529 0.03829 1.00000
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