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Pr6NdHo2Er3

Alexandria ALEX

Alex-ID: agm004657293 · Space group: C2/m (#12)

Basic Information

Formula
Pr6NdHo2Er3
Alex-ID
agm004657293
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.24
ų
Cell a
6.3059
Å
Cell b
6.3059
Å
Cell c
11.8962
Å
α angle
95.06
°
β angle
95.06
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6NdHo2Er3
Pr
6.00 · 50.0%
Nd
1.00 · 8.3%
Ho
2.00 · 16.7%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-56.1229
eV
Raw total energy
-56.1229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
13.3259
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Nd3(HoEr2)2 PrHoEr Pr(NdEr3)2 Pr

Computed at

2022-06-28 22:17:40.739121

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: agm004657293).

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 agm004657293
data_agm004657293
_cell_length_a     6.30587
_cell_length_b     6.30587
_cell_length_c     11.89615
_cell_angle_alpha  95.05543
_cell_angle_beta   95.05543
_cell_angle_gamma  120.00185
_cell_volume       403.24330
_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 0.91564 0.58160 0.74787 1.00000
  Pr2 Pr 0.75048 0.75048 0.25210 1.00000
  Pr3 Pr 0.08436 0.41840 0.25213 1.00000
  Pr4 Pr 0.58160 0.91564 0.74787 1.00000
  Pr5 Pr 0.24952 0.24952 0.74790 1.00000
  Pr6 Pr 0.41840 0.08436 0.25213 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33349 0.66651 0.00000 1.00000
  Ho2 Ho 0.66651 0.33349 0.00000 1.00000
  Er1 Er 0.16686 0.83314 0.50000 1.00000
  Er2 Er 0.83314 0.16686 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
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