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Pr5Nd5Mg2

Alexandria ALEX

Alex-ID: agm005652786 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Nd5Mg2
Alex-ID
agm005652786
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.66
ų
Cell a
5.1340
Å
Cell b
10.9036
Å
Cell c
8.1027
Å
α angle
72.66
°
β angle
71.53
°
γ angle
76.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd5Mg2
Pr
5.00 · 41.7%
Nd
5.00 · 41.7%
Mg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
0.0104
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
0.0145
eV
DOS at Fermi level
15.7280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PrNdMg2 PrNd2 Pr

Computed at

2023-06-19 03:10:34.230855

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: agm005652786).

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 agm005652786
data_agm005652786
_cell_length_a     5.13398
_cell_length_b     10.90360
_cell_length_c     8.10273
_cell_angle_alpha  72.66202
_cell_angle_beta   71.53015
_cell_angle_gamma  76.38327
_cell_volume       405.65890
_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 0.91996 0.74352 0.41656 1.00000
  Pr2 Pr 0.25174 0.74029 0.75623 1.00000
  Pr3 Pr 0.74826 0.25971 0.24377 1.00000
  Pr4 Pr 0.08004 0.25648 0.58344 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.41272 0.25991 0.91464 1.00000
  Nd3 Nd 0.33396 0.99695 0.33513 1.00000
  Nd4 Nd 0.66604 0.00305 0.66487 1.00000
  Nd5 Nd 0.58728 0.74009 0.08536 1.00000
  Mg1 Mg 0.83082 0.49975 0.83861 1.00000
  Mg2 Mg 0.16918 0.50025 0.16139 1.00000
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