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Pr2Nd3Er8

Alexandria ALEX

Alex-ID: agm005609123 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2Nd3Er8
Alex-ID
agm005609123
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
443.76
ų
Cell a
5.5854
Å
Cell b
11.0300
Å
Cell c
11.0300
Å
α angle
40.77
°
β angle
90.03
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd3Er8
Pr
2.00 · 15.4%
Nd
3.00 · 23.1%
Er
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2604
eV/atom
Formation energy
0.2562
eV/atom
Corrected total energy
-57.0567
eV
Raw total energy
-57.0567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.2147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_150_spg65

Decomposition

PrNd2 Pr(NdEr3)2 Pr

Computed at

2023-06-16 05:39:18.227078

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: agm005609123).

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 agm005609123
data_agm005609123
_cell_length_a     5.58540
_cell_length_b     11.03001
_cell_length_c     11.03001
_cell_angle_alpha  40.77154
_cell_angle_beta   90.03332
_cell_angle_gamma  90.03332
_cell_volume       443.76051
_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 0.49924 0.24085 0.24085 1.00000
  Pr2 Pr 0.50076 0.75915 0.75915 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.29372 0.70628 1.00000
  Nd3 Nd 1.00000 0.70628 0.29372 1.00000
  Er1 Er 0.00049 0.66358 0.66358 1.00000
  Er2 Er 0.99951 0.33642 0.33642 1.00000
  Er3 Er 0.99959 0.12991 0.12991 1.00000
  Er4 Er 0.00041 0.87009 0.87009 1.00000
  Er5 Er 0.49999 0.60281 0.18050 1.00000
  Er6 Er 0.49999 0.18050 0.60281 1.00000
  Er7 Er 0.50001 0.81950 0.39719 1.00000
  Er8 Er 0.50001 0.39719 0.81950 1.00000
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