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PrNdEr4

Alexandria ALEX

Alex-ID: agm070334971 · Space group: C2/m (#12)

Basic Information

Formula
PrNdEr4
Alex-ID
agm070334971
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.72
ų
Cell a
6.1849
Å
Cell b
6.1849
Å
Cell c
7.1568
Å
α angle
73.20
°
β angle
106.80
°
γ angle
132.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdEr4
Pr
1.00 · 16.7%
Nd
1.00 · 16.7%
Er
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-27.6741
eV
Raw total energy
-27.6741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
7.4396
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC4_561_spg5

Decomposition

Pr2NdEr6 Pr(NdEr3)2

Computed at

2025-04-15 21:16:49

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: agm070334971).

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 agm070334971
data_agm070334971
_cell_length_a     6.18493
_cell_length_b     6.18493
_cell_length_c     7.15676
_cell_angle_alpha  73.19742
_cell_angle_beta   106.80258
_cell_angle_gamma  132.09333
_cell_volume       192.72115
_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 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33190 0.66810 0.66638 1.00000
  Er2 Er 0.66810 0.33190 0.33362 1.00000
  Er3 Er 0.33140 0.66860 0.16547 1.00000
  Er4 Er 0.66860 0.33140 0.83453 1.00000
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