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Pr2Nd2Er3

Alexandria ALEX

Alex-ID: agm009176502 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd2Er3
Alex-ID
agm009176502
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.05
ų
Cell a
8.0721
Å
Cell b
8.0721
Å
Cell c
8.8368
Å
α angle
69.13
°
β angle
69.13
°
γ angle
25.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2Er3
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
0.0249
eV/atom
Corrected total energy
-32.6268
eV
Raw total energy
-32.6268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0295
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B2C3_211_spg12

Decomposition

PrNd2 Pr(NdEr3)2 Pr

Computed at

2024-05-10 12:46:55.167553

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: agm009176502).

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 agm009176502
data_agm009176502
_cell_length_a     8.07211
_cell_length_b     8.07211
_cell_length_c     8.83678
_cell_angle_alpha  69.12664
_cell_angle_beta   69.12664
_cell_angle_gamma  25.89464
_cell_volume       234.05224
_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 0.56962 0.56962 0.28803 1.00000
  Pr2 Pr 0.43038 0.43038 0.71197 1.00000
  Nd1 Nd 0.28812 0.28812 0.14278 1.00000
  Nd2 Nd 0.71188 0.71188 0.85722 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.14509 0.14509 0.56967 1.00000
  Er3 Er 0.85491 0.85491 0.43033 1.00000
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