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Dy3Er4

Alexandria ALEX

Alex-ID: agm049865892 · Space group: P6_3/m (#176)

Basic Information

Formula
Dy3Er4
Alex-ID
agm049865892
Elements
2
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
435.53
ų
Cell a
9.4869
Å
Cell b
9.4869
Å
Cell c
5.5877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er4
Dy
6.00 · 42.9%
Er
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
0.0062
eV/atom
Corrected total energy
-64.0390
eV
Raw total energy
-64.0390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
28.6549
Total magnetisation
0.0082
μB

Additional Information

Prototype ID

A3B4_2261_spg176

Decomposition

Dy5Er4 DyEr5

Computed at

2025-03-11 03:45:37

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: agm049865892).

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 agm049865892
data_agm049865892
_cell_length_a     9.48692
_cell_length_b     9.48692
_cell_length_c     5.58775
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       435.53044
_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 0.47619 0.09561 0.75000 1.00000
  Dy2 Dy 0.90439 0.38058 0.75000 1.00000
  Dy3 Dy 0.61942 0.52381 0.75000 1.00000
  Dy4 Dy 0.52381 0.90439 0.25000 1.00000
  Dy5 Dy 0.09561 0.61942 0.25000 1.00000
  Dy6 Dy 0.38058 0.47619 0.25000 1.00000
  Er1 Er 0.66667 0.33333 0.25000 1.00000
  Er2 Er 0.33333 0.66667 0.75000 1.00000
  Er3 Er 0.23740 0.04754 0.25000 1.00000
  Er4 Er 0.95246 0.18986 0.25000 1.00000
  Er5 Er 0.81014 0.76260 0.25000 1.00000
  Er6 Er 0.76260 0.95246 0.75000 1.00000
  Er7 Er 0.04754 0.81014 0.75000 1.00000
  Er8 Er 0.18986 0.23740 0.75000 1.00000
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