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Pr7NdEr3

Alexandria ALEX

Alex-ID: agm005964592 · Space group: C2/m (#12)

Basic Information

Formula
Pr7NdEr3
Alex-ID
agm005964592
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.18
ų
Cell a
6.4816
Å
Cell b
7.8608
Å
Cell c
7.8618
Å
α angle
81.88
°
β angle
94.73
°
γ angle
94.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7NdEr3
Pr
7.00 · 63.6%
Nd
1.00 · 9.1%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2292
eV/atom
Formation energy
0.2273
eV/atom
Corrected total energy
-49.4478
eV
Raw total energy
-49.4478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3108
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB3C7_118_spg12

Decomposition

Pr(NdEr3)2 Pr

Computed at

2023-08-12 09:09:34.554714

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: agm005964592).

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 agm005964592
data_agm005964592
_cell_length_a     6.48159
_cell_length_b     7.86077
_cell_length_c     7.86177
_cell_angle_alpha  81.87908
_cell_angle_beta   94.72697
_cell_angle_gamma  94.71850
_cell_volume       394.18053
_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 0.21503 0.23439 0.23439 1.00000
  Pr2 Pr 0.26003 0.92923 0.57781 1.00000
  Pr3 Pr 0.73997 0.42219 0.07078 1.00000
  Pr4 Pr 0.26003 0.57781 0.92922 1.00000
  Pr5 Pr 0.00000 0.50000 0.50000 1.00000
  Pr6 Pr 0.73997 0.07077 0.42219 1.00000
  Pr7 Pr 0.78497 0.76561 0.76561 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00001 0.83262 0.16738 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.99999 0.16738 0.83262 1.00000
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