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Pr8ErSc5

Alexandria ALEX

Alex-ID: agm006106931 · Space group: I-4 (#82)

Basic Information

Formula
Pr8ErSc5
Alex-ID
agm006106931
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
455.28
ų
Cell a
8.4011
Å
Cell b
8.4011
Å
Cell c
8.4011
Å
α angle
111.18
°
β angle
106.11
°
γ angle
111.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8ErSc5
Pr
8.00 · 57.1%
Er
1.00 · 7.1%
Sc
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2679
eV/atom
Formation energy
0.2676
eV/atom
Corrected total energy
-70.7452
eV
Raw total energy
-70.7452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
22.5919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pr2Er7 Pr Sc

Computed at

2023-08-11 06:55:35.973752

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: agm006106931).

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 agm006106931
data_agm006106931
_cell_length_a     8.40115
_cell_length_b     8.40115
_cell_length_c     8.40115
_cell_angle_alpha  111.17565
_cell_angle_beta   106.11368
_cell_angle_gamma  111.17563
_cell_volume       455.28372
_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 0.15448 0.72881 0.07557 1.00000
  Pr2 Pr 0.92443 0.07892 0.65324 1.00000
  Pr3 Pr 0.73972 0.26096 0.34345 1.00000
  Pr4 Pr 0.65655 0.39627 0.91752 1.00000
  Pr5 Pr 0.52125 0.60373 0.26028 1.00000
  Pr6 Pr 0.57432 0.92108 0.84552 1.00000
  Pr7 Pr 0.34676 0.27119 0.42568 1.00000
  Pr8 Pr 0.08248 0.73904 0.47875 1.00000
  Er1 Er 0.25000 0.50000 0.75000 1.00000
  Sc1 Sc 0.03448 0.30132 0.12498 1.00000
  Sc2 Sc 0.87502 0.90950 0.17635 1.00000
  Sc3 Sc 0.82365 0.69868 0.73315 1.00000
  Sc4 Sc 0.50000 0.00000 0.50000 1.00000
  Sc5 Sc 0.26685 0.09050 0.96552 1.00000
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