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PrNd6Mg

Alexandria ALEX

Alex-ID: agm005773892 · Space group: I4/mmm (#139)

Basic Information

Formula
PrNd6Mg
Alex-ID
agm005773892
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
270.91
ų
Cell a
5.1019
Å
Cell b
5.1019
Å
Cell c
11.0152
Å
α angle
76.61
°
β angle
76.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd6Mg
Pr
1.00 · 12.5%
Nd
6.00 · 75.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
0.0127
eV/atom
Corrected total energy
-34.9110
eV
Raw total energy
-34.9110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

PrNdMg2 PrNd2 Nd

Computed at

2023-07-24 23:17:38.761417

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: agm005773892).

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 agm005773892
data_agm005773892
_cell_length_a     5.10192
_cell_length_b     5.10193
_cell_length_c     11.01525
_cell_angle_alpha  76.60969
_cell_angle_beta   76.60917
_cell_angle_gamma  90.00038
_cell_volume       270.90895
_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 0.50000 0.00000 1.00000
  Nd1 Nd 0.74848 0.74846 0.50306 1.00000
  Nd2 Nd 0.62322 0.12323 0.75351 1.00000
  Nd3 Nd 0.12325 0.62323 0.75351 1.00000
  Nd4 Nd 0.37678 0.87677 0.24649 1.00000
  Nd5 Nd 0.25152 0.25154 0.49694 1.00000
  Nd6 Nd 0.87675 0.37677 0.24649 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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