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Pr3Nd4Er5

Alexandria ALEX

Alex-ID: agm005697388 · Space group: P-1 (#2)

Basic Information

Formula
Pr3Nd4Er5
Alex-ID
agm005697388
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
401.10
ų
Cell a
7.2285
Å
Cell b
11.4369
Å
Cell c
13.0378
Å
α angle
151.29
°
β angle
56.36
°
γ angle
129.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd4Er5
Pr
3.00 · 25.0%
Nd
4.00 · 33.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
0.0205
eV/atom
Corrected total energy
-56.0102
eV
Raw total energy
-56.0102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
15.9079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

PrNd2 Pr(NdEr3)2 Pr

Computed at

2023-06-29 14:36:24.078127

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: agm005697388).

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 agm005697388
data_agm005697388
_cell_length_a     7.22851
_cell_length_b     11.43690
_cell_length_c     13.03781
_cell_angle_alpha  151.29052
_cell_angle_beta   56.35953
_cell_angle_gamma  129.22555
_cell_volume       401.09622
_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 0.58114 0.16316 0.33103 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.41886 0.83684 0.66897 1.00000
  Nd1 Nd 0.91745 0.83770 0.66961 1.00000
  Nd2 Nd 0.82924 0.66015 0.83126 1.00000
  Nd3 Nd 0.17076 0.33985 0.16874 1.00000
  Nd4 Nd 0.08255 0.16230 0.33039 1.00000
  Er1 Er 0.32947 0.66466 0.83500 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.75127 0.50085 0.00055 1.00000
  Er4 Er 0.24873 0.49915 0.99945 1.00000
  Er5 Er 0.67053 0.33534 0.16500 1.00000
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