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PrNd6Y2Mg

Alexandria ALEX

Alex-ID: agm004977482 · Space group: C2/c (#15)

Basic Information

Formula
PrNd6Y2Mg
Alex-ID
agm004977482
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
679.79
ų
Cell a
8.9745
Å
Cell b
9.3129
Å
Cell c
9.3129
Å
α angle
119.13
°
β angle
90.54
°
γ angle
90.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd6Y2Mg
Pr
2.00 · 10.0%
Nd
12.00 · 60.0%
Y
4.00 · 20.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
0.1130
eV/atom
Corrected total energy
-93.6171
eV
Raw total energy
-93.6171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
27.4629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

PrNd3Y4 PrNdMg2 Nd

Computed at

2022-07-27 04:00:00.689488

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: agm004977482).

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 agm004977482
data_agm004977482
_cell_length_a     8.97449
_cell_length_b     9.31294
_cell_length_c     9.31294
_cell_angle_alpha  119.13148
_cell_angle_beta   90.54332
_cell_angle_gamma  90.54332
_cell_volume       679.78703
_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 0.25000 0.96459 0.03541 1.00000
  Pr2 Pr 0.75000 0.03541 0.96459 1.00000
  Nd1 Nd 0.05109 0.11967 0.79691 1.00000
  Nd2 Nd 0.44891 0.20309 0.88033 1.00000
  Nd3 Nd 0.94891 0.88033 0.20309 1.00000
  Nd4 Nd 0.55109 0.79691 0.11967 1.00000
  Nd5 Nd 0.30258 0.04278 0.46568 1.00000
  Nd6 Nd 0.19742 0.53432 0.95722 1.00000
  Nd7 Nd 0.69742 0.95722 0.53432 1.00000
  Nd8 Nd 0.80258 0.46568 0.04278 1.00000
  Nd9 Nd 0.09003 0.73579 0.46713 1.00000
  Nd10 Nd 0.40997 0.53287 0.26421 1.00000
  Nd11 Nd 0.90997 0.26421 0.53287 1.00000
  Nd12 Nd 0.59003 0.46713 0.73579 1.00000
  Y1 Y 0.44696 0.77648 0.67723 1.00000
  Y2 Y 0.05304 0.32277 0.22352 1.00000
  Y3 Y 0.55304 0.22352 0.32277 1.00000
  Y4 Y 0.94696 0.67723 0.77648 1.00000
  Mg1 Mg 0.25000 0.44356 0.55644 1.00000
  Mg2 Mg 0.75000 0.55644 0.44356 1.00000
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