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Pr5NdEr6

Alexandria ALEX

Alex-ID: agm006118635 · Space group: Immm (#71)

Basic Information

Formula
Pr5NdEr6
Alex-ID
agm006118635
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
397.82
ų
Cell a
5.1499
Å
Cell b
10.0371
Å
Cell c
9.5422
Å
α angle
121.73
°
β angle
105.66
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5NdEr6
Pr
5.00 · 41.7%
Nd
1.00 · 8.3%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-55.8210
eV
Raw total energy
-55.8210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.9799
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pr2NdEr6 Pr

Computed at

2023-09-03 21:06:02.968314

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: agm006118635).

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 agm006118635
data_agm006118635
_cell_length_a     5.14994
_cell_length_b     10.03712
_cell_length_c     9.54223
_cell_angle_alpha  121.73379
_cell_angle_beta   105.66199
_cell_angle_gamma  89.99173
_cell_volume       397.82275
_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 0.66626 0.16631 0.33250 1.00000
  Pr2 Pr 0.33326 0.33333 0.66653 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66674 0.66667 0.33347 1.00000
  Pr5 Pr 0.33374 0.83369 0.66750 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.83344 0.58362 0.66689 1.00000
  Er2 Er 0.83349 0.08329 0.66694 1.00000
  Er3 Er 0.49992 0.75034 0.99995 1.00000
  Er4 Er 0.50008 0.24966 0.00005 1.00000
  Er5 Er 0.16651 0.91671 0.33306 1.00000
  Er6 Er 0.16656 0.41638 0.33311 1.00000
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