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Pr8Er3Sc

Alexandria ALEX

Alex-ID: agm005955751 · Space group: I-42m (#121)

Basic Information

Formula
Pr8Er3Sc
Alex-ID
agm005955751
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
447.41
ų
Cell a
8.5198
Å
Cell b
8.5198
Å
Cell c
8.5198
Å
α angle
92.83
°
β angle
118.38
°
γ angle
118.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Er3Sc
Pr
8.00 · 66.7%
Er
3.00 · 25.0%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.5497
eV/atom
Formation energy
0.5488
eV/atom
Corrected total energy
-51.7058
eV
Raw total energy
-51.7058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
19.7515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_185_spg121

Decomposition

Pr2Er7 Pr Sc

Computed at

2023-09-12 15:12:09

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: agm005955751).

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 agm005955751
data_agm005955751
_cell_length_a     8.51982
_cell_length_b     8.51982
_cell_length_c     8.51982
_cell_angle_alpha  92.82701
_cell_angle_beta   118.38147
_cell_angle_gamma  118.38147
_cell_volume       447.40554
_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 0.48010 0.22131 0.22131 1.00000
  Pr2 Pr 0.51990 0.74122 0.74122 1.00000
  Pr3 Pr 0.00000 0.77869 0.25878 1.00000
  Pr4 Pr 1.00000 0.25878 0.77869 1.00000
  Pr5 Pr 0.25342 0.36959 0.36959 1.00000
  Pr6 Pr 0.74658 0.11616 0.11616 1.00000
  Pr7 Pr 0.00000 0.63041 0.88384 1.00000
  Pr8 Pr 1.00000 0.88384 0.63041 1.00000
  Er1 Er 0.50000 0.75000 0.25000 1.00000
  Er2 Er 0.50000 0.25000 0.75000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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