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Pr12Y4Er

Alexandria ALEX

Alex-ID: agm006014680 · Space group: Im-3m (#229)

Basic Information

Formula
Pr12Y4Er
Alex-ID
agm006014680
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
594.30
ų
Cell a
9.1737
Å
Cell b
9.1737
Å
Cell c
9.1737
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Y4Er
Pr
12.00 · 70.6%
Y
4.00 · 23.5%
Er
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
0.1168
eV/atom
Corrected total energy
-85.8364
eV
Raw total energy
-85.8364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8852
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

YEr5 Pr PrY2

Computed at

2023-08-07 17:08:00.633120

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: agm006014680).

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 agm006014680
data_agm006014680
_cell_length_a     9.17367
_cell_length_b     9.17367
_cell_length_c     9.17367
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       594.30302
_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 1.00000 0.29061 0.29061 1.00000
  Pr2 Pr 0.00000 0.70939 0.70939 1.00000
  Pr3 Pr 0.70939 0.70939 0.00000 1.00000
  Pr4 Pr 0.29061 0.29061 1.00000 1.00000
  Pr5 Pr 0.29061 1.00000 0.29061 1.00000
  Pr6 Pr 0.70939 0.00000 0.70939 1.00000
  Pr7 Pr 0.50000 0.25000 0.75000 1.00000
  Pr8 Pr 0.50000 0.75000 0.25000 1.00000
  Pr9 Pr 0.75000 0.25000 0.50000 1.00000
  Pr10 Pr 0.25000 0.75000 0.50000 1.00000
  Pr11 Pr 0.75000 0.50000 0.25000 1.00000
  Pr12 Pr 0.25000 0.50000 0.75000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Y4 Y 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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