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Pr5(Nd2Mg)2

Alexandria ALEX

Alex-ID: agm005670153 · Space group: C2/m (#12)

Basic Information

Formula
Pr5(Nd2Mg)2
Alex-ID
agm005670153
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.81
ų
Cell a
3.6069
Å
Cell b
8.9906
Å
Cell c
14.3627
Å
α angle
125.67
°
β angle
97.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(Nd2Mg)2
Pr
5.00 · 45.5%
Nd
4.00 · 36.4%
Mg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
0.0529
eV/atom
Corrected total energy
-45.6170
eV
Raw total energy
-45.6170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_957_spg12

Decomposition

PrNdMg2 PrNd2 Pr

Computed at

2023-06-22 04:12:02.884050

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: agm005670153).

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 agm005670153
data_agm005670153
_cell_length_a     3.60690
_cell_length_b     8.99059
_cell_length_c     14.36267
_cell_angle_alpha  125.67377
_cell_angle_beta   97.21341
_cell_angle_gamma  90.00003
_cell_volume       373.80945
_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 0.18302 0.89730 0.36603 1.00000
  Pr2 Pr 0.81698 0.10270 0.63397 1.00000
  Pr3 Pr 0.13024 0.15895 0.26047 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Pr5 Pr 0.86976 0.84105 0.73953 1.00000
  Nd1 Nd 0.71150 0.60203 0.42299 1.00000
  Nd2 Nd 0.92850 0.56890 0.85700 1.00000
  Nd3 Nd 0.28850 0.39797 0.57701 1.00000
  Nd4 Nd 0.07150 0.43110 0.14300 1.00000
  Mg1 Mg 0.55456 0.73414 0.10913 1.00000
  Mg2 Mg 0.44544 0.26586 0.89087 1.00000
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