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Y6ErSc4

Alexandria ALEX

Alex-ID: agm003662798 · Space group: I-42m (#121)

Basic Information

Formula
Y6ErSc4
Alex-ID
agm003662798
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
337.34
ų
Cell a
6.3609
Å
Cell b
6.3609
Å
Cell c
9.4733
Å
α angle
109.62
°
β angle
109.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6ErSc4
Y
6.00 · 54.5%
Er
1.00 · 9.1%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3188
eV/atom
Formation energy
0.3151
eV/atom
Corrected total energy
-65.2007
eV
Raw total energy
-65.2007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
17.8387
Total magnetisation
-0.0219
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

Y15Er Y5Er Sc

Computed at

2022-04-08 14:24:34.686813

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: agm003662798).

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 agm003662798
data_agm003662798
_cell_length_a     6.36093
_cell_length_b     6.36093
_cell_length_c     9.47331
_cell_angle_alpha  109.61687
_cell_angle_beta   109.61687
_cell_angle_gamma  90.00000
_cell_volume       337.34499
_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
  Y1 Y 0.86748 0.49039 0.35787 1.00000
  Y2 Y 0.49039 0.86748 0.35787 1.00000
  Y3 Y 0.50961 0.50961 0.64213 1.00000
  Y4 Y 0.00000 0.50000 0.00000 1.00000
  Y5 Y 0.13252 0.13252 0.64213 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.04864 0.69870 0.74734 1.00000
  Sc2 Sc 0.95136 0.95136 0.25266 1.00000
  Sc3 Sc 0.69870 0.04864 0.74734 1.00000
  Sc4 Sc 0.30130 0.30130 0.25266 1.00000
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