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DyErMg4

Alexandria ALEX

Alex-ID: agm050671533 · Space group: P6/mmm (#191)

Basic Information

Formula
DyErMg4
Alex-ID
agm050671533
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
154.73
ų
Cell a
5.2065
Å
Cell b
5.2065
Å
Cell c
6.5912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyErMg4
Dy
1.00 · 16.7%
Er
1.00 · 16.7%
Mg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.0624
eV/atom
Corrected total energy
-15.9196
eV
Raw total energy
-15.9196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5918
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1206_spg12

Decomposition

DyMg3 ErMg

Computed at

2025-04-14 11:43:08

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: agm050671533).

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 agm050671533
data_agm050671533
_cell_length_a     5.20649
_cell_length_b     5.20649
_cell_length_c     6.59116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       154.73284
_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 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.33333 0.66667 0.74927 1.00000
  Mg2 Mg 0.66667 0.33333 0.25073 1.00000
  Mg3 Mg 0.33333 0.66667 0.25073 1.00000
  Mg4 Mg 0.66667 0.33333 0.74927 1.00000
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