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Pr2Nd5Er2

Alexandria ALEX

Alex-ID: agm010012959 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd5Er2
Alex-ID
agm010012959
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.25
ų
Cell a
8.1418
Å
Cell b
8.1418
Å
Cell c
8.1792
Å
α angle
72.54
°
β angle
72.54
°
γ angle
36.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd5Er2
Pr
2.00 · 22.2%
Nd
5.00 · 55.6%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
0.0221
eV/atom
Corrected total energy
-42.3569
eV
Raw total energy
-42.3569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_551_spg12

Decomposition

PrNd2 Pr(NdEr3)2 Nd

Computed at

2024-05-10 12:43:30.655152

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: agm010012959).

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 agm010012959
data_agm010012959
_cell_length_a     8.14176
_cell_length_b     8.14176
_cell_length_c     8.17922
_cell_angle_alpha  72.54260
_cell_angle_beta   72.54260
_cell_angle_gamma  36.95856
_cell_volume       309.24602
_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 0.44223 0.44223 0.33391 1.00000
  Pr2 Pr 0.55777 0.55777 0.66609 1.00000
  Nd1 Nd 0.11295 0.11295 0.33518 1.00000
  Nd2 Nd 0.88705 0.88705 0.66482 1.00000
  Nd3 Nd 0.33313 0.33313 0.99782 1.00000
  Nd4 Nd 0.66687 0.66687 0.00218 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.77747 0.77747 0.33436 1.00000
  Er2 Er 0.22253 0.22253 0.66564 1.00000
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