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Pr2Nd3Er

Alexandria ALEX

Alex-ID: agm034985236 · Space group: Cmcm (#63)

Basic Information

Formula
Pr2Nd3Er
Alex-ID
agm034985236
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
416.58
ų
Cell a
8.1795
Å
Cell b
8.1795
Å
Cell c
10.3712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd3Er
Pr
4.00 · 33.3%
Nd
6.00 · 50.0%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-56.6616
eV
Raw total energy
-56.6616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
18.9495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1441_spg2

Decomposition

PrNd2 Pr(NdEr3)2 Pr

Computed at

2025-04-15 08:17:40

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: agm034985236).

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 agm034985236
data_agm034985236
_cell_length_a     8.17946
_cell_length_b     8.17946
_cell_length_c     10.37122
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10408
_cell_volume       416.57506
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.99863 0.00137 0.25000 1.00000
  Pr4 Pr 0.00137 0.99863 0.75000 1.00000
  Nd1 Nd 0.83255 0.16745 0.00011 1.00000
  Nd2 Nd 0.33187 0.66813 0.75000 1.00000
  Nd3 Nd 0.83255 0.16745 0.49989 1.00000
  Nd4 Nd 0.66813 0.33187 0.25000 1.00000
  Nd5 Nd 0.16745 0.83255 0.99989 1.00000
  Nd6 Nd 0.16745 0.83255 0.50011 1.00000
  Er1 Er 0.33281 0.66719 0.25000 1.00000
  Er2 Er 0.66719 0.33281 0.75000 1.00000
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