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Pr(NdEr)5

Alexandria ALEX

Alex-ID: agm003674497 · Space group: Immm (#71)

Basic Information

Formula
Pr(NdEr)5
Alex-ID
agm003674497
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
374.16
ų
Cell a
6.0085
Å
Cell b
9.9600
Å
Cell c
7.0459
Å
α angle
110.41
°
β angle
90.00
°
γ angle
107.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(NdEr)5
Pr
1.00 · 9.1%
Nd
5.00 · 45.5%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2618
eV/atom
Formation energy
0.2587
eV/atom
Corrected total energy
-48.6145
eV
Raw total energy
-48.6145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
17.5917
Total magnetisation
0.3955
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

PrNd2 Pr(NdEr3)2 Nd

Computed at

2022-04-09 16:40:33.537827

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: agm003674497).

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 agm003674497
data_agm003674497
_cell_length_a     6.00845
_cell_length_b     9.95997
_cell_length_c     7.04591
_cell_angle_alpha  110.41129
_cell_angle_beta   90.00000
_cell_angle_gamma  107.55553
_cell_volume       374.15540
_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 0.82322 0.64644 0.06668 1.00000
  Nd2 Nd 0.82320 0.64639 0.57844 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.17680 0.35361 0.42156 1.00000
  Nd5 Nd 0.17678 0.35356 0.93332 1.00000
  Er1 Er 0.66973 0.33946 0.17149 1.00000
  Er2 Er 0.62281 0.24563 0.62488 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.37719 0.75437 0.37512 1.00000
  Er5 Er 0.33027 0.66054 0.82851 1.00000
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