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Pr5Nd3Mg

Alexandria ALEX

Alex-ID: agm003564403 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Nd3Mg
Alex-ID
agm003564403
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
671.20
ų
Cell a
7.1424
Å
Cell b
7.1424
Å
Cell c
13.8278
Å
α angle
89.12
°
β angle
89.12
°
γ angle
72.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd3Mg
Pr
10.00 · 55.6%
Nd
6.00 · 33.3%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3614
eV/atom
Formation energy
0.3352
eV/atom
Corrected total energy
-73.6288
eV
Raw total energy
-73.6288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
24.3137
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C5_215_spg12

Decomposition

PrNdMg2 PrNd2 Pr

Computed at

2022-03-25 01:56:25.535416

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: agm003564403).

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 agm003564403
data_agm003564403
_cell_length_a     7.14239
_cell_length_b     7.14239
_cell_length_c     13.82778
_cell_angle_alpha  89.12122
_cell_angle_beta   89.12122
_cell_angle_gamma  72.11639
_cell_volume       671.20315
_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 0.01957 0.46126 0.33643 1.00000
  Pr2 Pr 0.32655 0.67345 0.00000 1.00000
  Pr3 Pr 0.75505 0.75505 0.12603 1.00000
  Pr4 Pr 0.49633 0.49633 0.25682 1.00000
  Pr5 Pr 0.50367 0.50367 0.74318 1.00000
  Pr6 Pr 0.24495 0.24495 0.87397 1.00000
  Pr7 Pr 0.46126 0.01957 0.33643 1.00000
  Pr8 Pr 0.67345 0.32655 0.00000 1.00000
  Pr9 Pr 0.98043 0.53874 0.66357 1.00000
  Pr10 Pr 0.53874 0.98043 0.66357 1.00000
  Nd1 Nd 0.75822 0.75822 0.88133 1.00000
  Nd2 Nd 0.63478 0.63478 0.48968 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Nd5 Nd 0.24178 0.24178 0.11867 1.00000
  Nd6 Nd 0.36522 0.36522 0.51032 1.00000
  Mg1 Mg 0.00529 0.00529 0.74671 1.00000
  Mg2 Mg 0.99471 0.99471 0.25329 1.00000
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