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Pr(Y2Er)6

Alexandria ALEX

Alex-ID: agm006100892 · Space group: R-3 (#148)

Basic Information

Formula
Pr(Y2Er)6
Alex-ID
agm006100892
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
605.13
ų
Cell a
8.7204
Å
Cell b
9.4115
Å
Cell c
9.4115
Å
α angle
69.09
°
β angle
72.01
°
γ angle
107.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Y2Er)6
Pr
1.00 · 5.3%
Y
12.00 · 63.2%
Er
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
0.0249
eV/atom
Corrected total energy
-109.2440
eV
Raw total energy
-109.2440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.2719
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

YEr5 Y5Er PrY2

Computed at

2023-08-30 03:02:54.196491

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: agm006100892).

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 agm006100892
data_agm006100892
_cell_length_a     8.72044
_cell_length_b     9.41151
_cell_length_c     9.41151
_cell_angle_alpha  69.08942
_cell_angle_beta   72.00960
_cell_angle_gamma  107.99039
_cell_volume       605.12865
_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
  Y1 Y 0.52411 0.84181 0.26526 1.00000
  Y2 Y 0.68230 0.89293 0.84181 1.00000
  Y3 Y 0.78937 0.26526 0.89293 1.00000
  Y4 Y 0.47589 0.15819 0.73474 1.00000
  Y5 Y 0.31770 0.10707 0.15819 1.00000
  Y6 Y 0.21063 0.73474 0.10707 1.00000
  Y7 Y 0.26355 0.42333 0.62970 1.00000
  Y8 Y 0.10676 0.37030 0.05303 1.00000
  Y9 Y 0.15978 0.05303 0.57667 1.00000
  Y10 Y 0.73645 0.57667 0.37030 1.00000
  Y11 Y 0.89324 0.62970 0.94697 1.00000
  Y12 Y 0.84022 0.94697 0.42333 1.00000
  Er1 Er 0.42110 0.47283 0.21046 1.00000
  Er2 Er 0.05173 0.68329 0.52717 1.00000
  Er3 Er 0.36844 0.78954 0.68329 1.00000
  Er4 Er 0.57890 0.52717 0.78954 1.00000
  Er5 Er 0.94827 0.31671 0.47283 1.00000
  Er6 Er 0.63156 0.21046 0.31671 1.00000
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