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PrNd5Er6

Alexandria ALEX

Alex-ID: agm006118632 · Space group: Immm (#71)

Basic Information

Formula
PrNd5Er6
Alex-ID
agm006118632
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
394.12
ų
Cell a
5.1249
Å
Cell b
10.0361
Å
Cell c
9.5117
Å
α angle
121.85
°
β angle
105.64
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd5Er6
Pr
1.00 · 8.3%
Nd
5.00 · 41.7%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-55.7810
eV
Raw total energy
-55.7810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
16.0704
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pr(NdEr3)2 Nd

Computed at

2023-09-04 02:06:30.351103

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: agm006118632).

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 agm006118632
data_agm006118632
_cell_length_a     5.12487
_cell_length_b     10.03608
_cell_length_c     9.51171
_cell_angle_alpha  121.84764
_cell_angle_beta   105.63901
_cell_angle_gamma  89.98227
_cell_volume       394.11628
_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 0.66694 0.16679 0.33387 1.00000
  Nd2 Nd 0.33323 0.33308 0.66646 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.66677 0.66692 0.33354 1.00000
  Nd5 Nd 0.33306 0.83321 0.66613 1.00000
  Er1 Er 0.83327 0.58297 0.66653 1.00000
  Er2 Er 0.83320 0.08350 0.66641 1.00000
  Er3 Er 0.50008 0.74948 0.00012 1.00000
  Er4 Er 0.49992 0.25052 0.99988 1.00000
  Er5 Er 0.16680 0.91650 0.33359 1.00000
  Er6 Er 0.16673 0.41703 0.33347 1.00000
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