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Y4ErSc6

Alexandria ALEX

Alex-ID: agm003661529 · Space group: I-42m (#121)

Basic Information

Formula
Y4ErSc6
Alex-ID
agm003661529
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
317.53
ų
Cell a
9.0579
Å
Cell b
9.0579
Å
Cell c
9.0579
Å
α angle
59.47
°
β angle
138.93
°
γ angle
138.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4ErSc6
Y
4.00 · 36.4%
Er
1.00 · 9.1%
Sc
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2815
eV/atom
Formation energy
0.2786
eV/atom
Corrected total energy
-65.3399
eV
Raw total energy
-65.3399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

YEr5 Y5Er Sc

Computed at

2022-04-08 14:46:36.225630

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: agm003661529).

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 agm003661529
data_agm003661529
_cell_length_a     9.05788
_cell_length_b     9.05788
_cell_length_c     9.05788
_cell_angle_alpha  59.47477
_cell_angle_beta   138.93448
_cell_angle_gamma  138.93448
_cell_volume       317.53490
_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 0.00000 0.01209 0.62804 1.00000
  Y2 Y 0.38405 0.37196 0.37196 1.00000
  Y3 Y 0.00000 0.62804 0.01209 1.00000
  Y4 Y 0.61595 0.98791 0.98791 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.78331 0.44179 1.00000
  Sc2 Sc 0.00000 0.44179 0.78331 1.00000
  Sc3 Sc 0.65848 0.21669 0.21669 1.00000
  Sc4 Sc 0.50000 0.00000 0.50000 1.00000
  Sc5 Sc 0.34152 0.55821 0.55821 1.00000
  Sc6 Sc 0.50000 0.50000 0.00000 1.00000
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