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PrY6Er2Sc

Alexandria ALEX

Alex-ID: agm004977321 · Space group: C2/c (#15)

Basic Information

Formula
PrY6Er2Sc
Alex-ID
agm004977321
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
638.85
ų
Cell a
8.7539
Å
Cell b
9.1228
Å
Cell c
9.1228
Å
α angle
118.68
°
β angle
90.91
°
γ angle
90.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY6Er2Sc
Pr
2.00 · 10.0%
Y
12.00 · 60.0%
Er
4.00 · 20.0%
Sc
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
0.1199
eV/atom
Corrected total energy
-115.6409
eV
Raw total energy
-115.6409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
28.5467
Total magnetisation
-0.0213
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

YEr5 Y5Er PrY2 Sc

Computed at

2022-08-02 14:20:27.357521

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: agm004977321).

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 agm004977321
data_agm004977321
_cell_length_a     8.75392
_cell_length_b     9.12278
_cell_length_c     9.12278
_cell_angle_alpha  118.68129
_cell_angle_beta   90.90719
_cell_angle_gamma  90.90719
_cell_volume       638.84706
_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 0.25000 0.96683 0.03317 1.00000
  Pr2 Pr 0.75000 0.03317 0.96683 1.00000
  Y1 Y 0.05220 0.13232 0.79082 1.00000
  Y2 Y 0.44780 0.20918 0.86768 1.00000
  Y3 Y 0.94780 0.86768 0.20918 1.00000
  Y4 Y 0.55220 0.79082 0.13232 1.00000
  Y5 Y 0.29412 0.04586 0.45982 1.00000
  Y6 Y 0.20588 0.54018 0.95414 1.00000
  Y7 Y 0.70588 0.95414 0.54018 1.00000
  Y8 Y 0.79412 0.45982 0.04586 1.00000
  Y9 Y 0.09108 0.73348 0.47583 1.00000
  Y10 Y 0.40892 0.52417 0.26652 1.00000
  Y11 Y 0.90892 0.26652 0.52417 1.00000
  Y12 Y 0.59108 0.47583 0.73348 1.00000
  Er1 Er 0.44121 0.78835 0.67743 1.00000
  Er2 Er 0.05879 0.32257 0.21165 1.00000
  Er3 Er 0.55879 0.21165 0.32257 1.00000
  Er4 Er 0.94121 0.67743 0.78835 1.00000
  Sc1 Sc 0.25000 0.44286 0.55714 1.00000
  Sc2 Sc 0.75000 0.55714 0.44286 1.00000
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