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Pr(NdEr)6

Alexandria ALEX

Alex-ID: agm003695331 · Space group: P6/mmm (#191)

Basic Information

Formula
Pr(NdEr)6
Alex-ID
agm003695331
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
449.94
ų
Cell a
6.7320
Å
Cell b
6.7320
Å
Cell c
11.4643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(NdEr)6
Pr
1.00 · 7.7%
Nd
6.00 · 46.2%
Er
6.00 · 46.2%

Energy & Stability

Energy above hull
0.2524
eV/atom
Formation energy
0.2493
eV/atom
Corrected total energy
-57.5543
eV
Raw total energy
-57.5543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
27.8656
Total magnetisation
0.1680
μB

Additional Information

Prototype ID

AB6C6_4_spg191

Decomposition

Pr(NdEr3)2 Nd

Computed at

2022-04-13 10:32:35.964850

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: agm003695331).

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 agm003695331
data_agm003695331
_cell_length_a     6.73197
_cell_length_b     6.73197
_cell_length_c     11.46433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00132
_cell_volume       449.94312
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.65292 1.00000
  Nd2 Nd 0.00000 0.00000 0.34708 1.00000
  Nd3 Nd 0.33333 0.66667 0.00000 1.00000
  Nd4 Nd 0.66667 0.33333 0.00000 1.00000
  Nd5 Nd 0.33334 0.66666 0.50000 1.00000
  Nd6 Nd 0.66666 0.33334 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.75261 1.00000
  Er2 Er 0.50000 0.00000 0.75261 1.00000
  Er3 Er 0.50000 0.50000 0.75261 1.00000
  Er4 Er 0.50000 0.00000 0.24739 1.00000
  Er5 Er 0.00000 0.50000 0.24739 1.00000
  Er6 Er 0.50000 0.50000 0.24739 1.00000
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