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Pr6NdEr5

Alexandria ALEX

Alex-ID: agm006118631 · Space group: Immm (#71)

Basic Information

Formula
Pr6NdEr5
Alex-ID
agm006118631
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
403.75
ų
Cell a
5.1626
Å
Cell b
10.1344
Å
Cell c
9.5873
Å
α angle
121.92
°
β angle
105.63
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6NdEr5
Pr
6.00 · 50.0%
Nd
1.00 · 8.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-56.0457
eV
Raw total energy
-56.0457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
16.3358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pr2NdEr6 Pr(NdEr3)2 Pr

Computed at

2023-09-03 23:12:21.394720

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: agm006118631).

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 agm006118631
data_agm006118631
_cell_length_a     5.16261
_cell_length_b     10.13436
_cell_length_c     9.58735
_cell_angle_alpha  121.92272
_cell_angle_beta   105.63360
_cell_angle_gamma  89.98120
_cell_volume       403.74564
_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 0.83323 0.58177 0.66633 1.00000
  Pr2 Pr 0.83316 0.08450 0.66628 1.00000
  Pr3 Pr 0.50002 0.74751 0.99993 1.00000
  Pr4 Pr 0.49998 0.25249 0.00007 1.00000
  Pr5 Pr 0.16684 0.91550 0.33372 1.00000
  Pr6 Pr 0.16677 0.41823 0.33367 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66775 0.16770 0.33542 1.00000
  Er2 Er 0.33302 0.33305 0.66611 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66698 0.66695 0.33389 1.00000
  Er5 Er 0.33225 0.83230 0.66458 1.00000
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