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PrEr5Sc

Alexandria ALEX

Alex-ID: agm005756866 · Space group: C2/c (#15)

Basic Information

Formula
PrEr5Sc
Alex-ID
agm005756866
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
443.81
ų
Cell a
6.9058
Å
Cell b
8.3095
Å
Cell c
8.3095
Å
α angle
97.76
°
β angle
103.03
°
γ angle
103.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr5Sc
Pr
2.00 · 14.3%
Er
10.00 · 71.4%
Sc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2139
eV/atom
Formation energy
0.2115
eV/atom
Corrected total energy
-64.8986
eV
Raw total energy
-64.8986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
21.3846
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC5_381_spg15

Decomposition

Pr2Er7 PrEr8 Sc

Computed at

2023-07-15 03:57:28.778119

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: agm005756866).

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 agm005756866
data_agm005756866
_cell_length_a     6.90581
_cell_length_b     8.30950
_cell_length_c     8.30950
_cell_angle_alpha  97.75806
_cell_angle_beta   103.03495
_cell_angle_gamma  103.03496
_cell_volume       443.81252
_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 0.75000 0.34561 0.15439 1.00000
  Pr2 Pr 0.25000 0.65439 0.84561 1.00000
  Er1 Er 0.53552 0.89281 0.66078 1.00000
  Er2 Er 0.63919 0.77992 0.23130 1.00000
  Er3 Er 0.03552 0.16078 0.39281 1.00000
  Er4 Er 0.75000 0.60958 0.89042 1.00000
  Er5 Er 0.86081 0.26870 0.72008 1.00000
  Er6 Er 0.13919 0.73130 0.27992 1.00000
  Er7 Er 0.25000 0.39042 0.10958 1.00000
  Er8 Er 0.96448 0.83922 0.60719 1.00000
  Er9 Er 0.36081 0.22008 0.76870 1.00000
  Er10 Er 0.46448 0.10719 0.33922 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
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