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PrNd4Er7

Alexandria ALEX

Alex-ID: agm003669862 · Space group: C2/m (#12)

Basic Information

Formula
PrNd4Er7
Alex-ID
agm003669862
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.58
ų
Cell a
5.9068
Å
Cell b
11.6713
Å
Cell c
6.7605
Å
α angle
83.16
°
β angle
64.10
°
γ angle
75.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd4Er7
Pr
1.00 · 8.3%
Nd
4.00 · 33.3%
Er
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2613
eV/atom
Formation energy
0.2573
eV/atom
Corrected total energy
-52.7252
eV
Raw total energy
-52.7252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
19.3300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

NdEr2 Pr(NdEr3)2 Nd

Computed at

2022-04-20 14:13:08.300799

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: agm003669862).

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 agm003669862
data_agm003669862
_cell_length_a     5.90679
_cell_length_b     11.67130
_cell_length_c     6.76052
_cell_angle_alpha  83.15776
_cell_angle_beta   64.09637
_cell_angle_gamma  75.34208
_cell_volume       405.57898
_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 0.00000 1.00000
  Nd1 Nd 0.63503 0.22327 0.50667 1.00000
  Nd2 Nd 0.36497 0.77673 0.49333 1.00000
  Nd3 Nd 0.77191 0.66943 0.78675 1.00000
  Nd4 Nd 0.22809 0.33057 0.21325 1.00000
  Er1 Er 0.78911 0.92311 0.49866 1.00000
  Er2 Er 0.21089 0.07689 0.50134 1.00000
  Er3 Er 0.06738 0.68188 0.18336 1.00000
  Er4 Er 0.93262 0.31812 0.81664 1.00000
  Er5 Er 0.36733 0.49681 0.76853 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.63267 0.50319 0.23147 1.00000
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