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Dy4ErSc6

Alexandria ALEX

Alex-ID: agm003662350 · Space group: I-42m (#121)

Basic Information

Formula
Dy4ErSc6
Alex-ID
agm003662350
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
315.22
ų
Cell a
9.0546
Å
Cell b
9.0546
Å
Cell c
9.0546
Å
α angle
59.23
°
β angle
139.09
°
γ angle
139.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4ErSc6
Dy
4.00 · 36.4%
Er
1.00 · 9.1%
Sc
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2932
eV/atom
Formation energy
0.2920
eV/atom
Corrected total energy
-57.7549
eV
Raw total energy
-57.7549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1640
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

Dy7Er2 Dy Sc

Computed at

2022-04-08 13:58:35.283219

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: agm003662350).

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 agm003662350
data_agm003662350
_cell_length_a     9.05463
_cell_length_b     9.05463
_cell_length_c     9.05463
_cell_angle_alpha  59.23196
_cell_angle_beta   139.09373
_cell_angle_gamma  139.09373
_cell_volume       315.22280
_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
  Dy1 Dy 0.00000 0.01190 0.62906 1.00000
  Dy2 Dy 0.38284 0.37094 0.37094 1.00000
  Dy3 Dy 0.00000 0.62906 0.01190 1.00000
  Dy4 Dy 0.61716 0.98810 0.98810 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.78633 0.44273 1.00000
  Sc2 Sc 0.00000 0.44273 0.78633 1.00000
  Sc3 Sc 0.65640 0.21367 0.21367 1.00000
  Sc4 Sc 0.50000 0.00000 0.50000 1.00000
  Sc5 Sc 0.34360 0.55727 0.55727 1.00000
  Sc6 Sc 0.50000 0.50000 0.00000 1.00000
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