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Pr8ErSc2

Alexandria ALEX

Alex-ID: agm003519656 · Space group: C2/m (#12)

Basic Information

Formula
Pr8ErSc2
Alex-ID
agm003519656
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.30
ų
Cell a
5.9321
Å
Cell b
9.0949
Å
Cell c
9.3174
Å
α angle
60.79
°
β angle
75.25
°
γ angle
58.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8ErSc2
Pr
8.00 · 72.7%
Er
1.00 · 9.1%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
0.1605
eV/atom
Corrected total energy
-53.7319
eV
Raw total energy
-53.7319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5963
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

Pr2Er7 Pr Sc

Computed at

2022-03-17 13:34:03.760752

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: agm003519656).

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 agm003519656
data_agm003519656
_cell_length_a     5.93213
_cell_length_b     9.09490
_cell_length_c     9.31740
_cell_angle_alpha  60.78682
_cell_angle_beta   75.24675
_cell_angle_gamma  58.54873
_cell_volume       374.29548
_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 0.83027 0.09579 0.23853 1.00000
  Pr2 Pr 0.83027 0.33432 0.76147 1.00000
  Pr3 Pr 0.29509 0.41755 1.00000 1.00000
  Pr4 Pr 0.50000 0.79143 0.41714 1.00000
  Pr5 Pr 0.50000 0.20857 0.58286 1.00000
  Pr6 Pr 0.70491 0.58245 0.00000 1.00000
  Pr7 Pr 0.16973 0.66568 0.23853 1.00000
  Pr8 Pr 0.16973 0.90421 0.76147 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 1.00000 0.30979 0.38042 1.00000
  Sc2 Sc 0.00000 0.69021 0.61958 1.00000
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