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Pr2Nd9Mg

Alexandria ALEX

Alex-ID: agm101874533 · Space group: P6/mmm (#191)

Basic Information

Formula
Pr2Nd9Mg
Alex-ID
agm101874533
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
413.30
ų
Cell a
11.5906
Å
Cell b
11.5906
Å
Cell c
3.5520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd9Mg
Pr
2.00 · 16.7%
Nd
9.00 · 75.0%
Mg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
0.0566
eV/atom
Corrected total energy
-53.4349
eV
Raw total energy
-53.4349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

PrNdMg2 PrNd2 Nd

Computed at

2025-05-20 06:18:18

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: agm101874533).

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 agm101874533
data_agm101874533
_cell_length_a     11.59065
_cell_length_b     11.59065
_cell_length_c     3.55197
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98802
_cell_volume       413.30220
_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 0.83333 0.16667 0.50000 1.00000
  Pr2 Pr 0.16667 0.83333 0.50000 1.00000
  Nd1 Nd 0.66979 0.33021 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.66998 0.83984 0.00000 1.00000
  Nd5 Nd 0.33021 0.66979 0.00000 1.00000
  Nd6 Nd 0.83984 0.66998 0.00000 1.00000
  Nd7 Nd 0.33002 0.16016 0.00000 1.00000
  Nd8 Nd 0.00000 0.50000 0.50000 1.00000
  Nd9 Nd 0.16016 0.33002 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
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