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Pr5Nd6Mg

Alexandria ALEX

Alex-ID: agm006114212 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Nd6Mg
Alex-ID
agm006114212
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.91
ų
Cell a
6.3523
Å
Cell b
8.1848
Å
Cell c
8.1848
Å
α angle
84.15
°
β angle
97.40
°
γ angle
97.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd6Mg
Pr
5.00 · 41.7%
Mg
1.00 · 8.3%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-53.9410
eV
Raw total energy
-53.9410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

PrNdMg2 PrNd2 Pr

Computed at

2023-09-01 05:31:38.414310

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: agm006114212).

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 agm006114212
data_agm006114212
_cell_length_a     6.35230
_cell_length_b     8.18478
_cell_length_c     8.18478
_cell_angle_alpha  84.14933
_cell_angle_beta   97.39644
_cell_angle_gamma  97.39643
_cell_volume       416.91303
_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 0.50000 0.16391 0.83609 1.00000
  Pr2 Pr 1.00000 0.33127 0.66873 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.00000 0.66873 0.33127 1.00000
  Pr5 Pr 0.50000 0.83609 0.16391 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.25466 0.08314 0.41378 1.00000
  Nd2 Nd 0.74534 0.58622 0.91686 1.00000
  Nd3 Nd 0.75469 0.24997 0.24997 1.00000
  Nd4 Nd 0.24531 0.75003 0.75003 1.00000
  Nd5 Nd 0.25466 0.41378 0.08314 1.00000
  Nd6 Nd 0.74534 0.91686 0.58622 1.00000
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