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Pr2Nd5Sm4

Alexandria ALEX

Alex-ID: agm005647044 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd5Sm4
Alex-ID
agm005647044
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.92
ų
Cell a
3.5214
Å
Cell b
9.0012
Å
Cell c
12.3841
Å
α angle
96.60
°
β angle
98.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd5Sm4
Pr
2.00 · 18.2%
Nd
5.00 · 45.5%
Sm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
0.1344
eV/atom
Corrected total energy
-50.8455
eV
Raw total energy
-50.8455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_292_spg12

Decomposition

PrNd2 Nd PrSm4

Computed at

2023-06-22 10:48:59.996014

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: agm005647044).

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 agm005647044
data_agm005647044
_cell_length_a     3.52137
_cell_length_b     9.00121
_cell_length_c     12.38411
_cell_angle_alpha  96.60242
_cell_angle_beta   98.17360
_cell_angle_gamma  90.00000
_cell_volume       385.91621
_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 0.90913 0.26749 0.81827 1.00000
  Pr2 Pr 0.09087 0.73251 0.18173 1.00000
  Nd1 Nd 0.14055 0.11796 0.28110 1.00000
  Nd2 Nd 0.85945 0.88204 0.71890 1.00000
  Nd3 Nd 0.23201 0.82384 0.46401 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Nd5 Nd 0.76799 0.17616 0.53599 1.00000
  Sm1 Sm 0.67784 0.47135 0.35569 1.00000
  Sm2 Sm 0.04618 0.36232 0.09236 1.00000
  Sm3 Sm 0.32216 0.52865 0.64431 1.00000
  Sm4 Sm 0.95382 0.63768 0.90764 1.00000
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