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PrNdEr5

Alexandria ALEX

Alex-ID: agm005757640 · Space group: C2/c (#15)

Basic Information

Formula
PrNdEr5
Alex-ID
agm005757640
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
456.52
ų
Cell a
6.7512
Å
Cell b
6.7512
Å
Cell c
13.8275
Å
α angle
61.08
°
β angle
61.08
°
γ angle
61.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdEr5
Pr
2.00 · 14.3%
Nd
2.00 · 14.3%
Er
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2023
eV/atom
Formation energy
0.1983
eV/atom
Corrected total energy
-61.9654
eV
Raw total energy
-61.9654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
19.1619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_370_spg15

Decomposition

NdEr8 Nd2Er7 Pr2NdEr6

Computed at

2023-07-15 01:14:27.215350

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: agm005757640).

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 agm005757640
data_agm005757640
_cell_length_a     6.75124
_cell_length_b     6.75124
_cell_length_c     13.82750
_cell_angle_alpha  61.08464
_cell_angle_beta   61.08464
_cell_angle_gamma  61.07918
_cell_volume       456.51581
_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 0.72396 0.27604 0.75000 1.00000
  Pr2 Pr 0.27604 0.72396 0.25000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.17408 0.39231 0.74535 1.00000
  Er2 Er 0.63879 0.70054 0.50206 1.00000
  Er3 Er 0.39231 0.17408 0.24535 1.00000
  Er4 Er 0.16043 0.83957 0.75000 1.00000
  Er5 Er 0.29946 0.36121 0.99794 1.00000
  Er6 Er 0.70054 0.63879 0.00206 1.00000
  Er7 Er 0.83957 0.16043 0.25000 1.00000
  Er8 Er 0.60769 0.82592 0.75465 1.00000
  Er9 Er 0.36121 0.29946 0.49794 1.00000
  Er10 Er 0.82592 0.60769 0.25465 1.00000
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