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DyEr6Mg

Alexandria ALEX

Alex-ID: agm005774208 · Space group: C2/m (#12)

Basic Information

Formula
DyEr6Mg
Alex-ID
agm005774208
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.41
ų
Cell a
4.9558
Å
Cell b
6.0178
Å
Cell c
9.1825
Å
α angle
77.24
°
β angle
74.34
°
γ angle
65.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr6Mg
Dy
1.00 · 12.5%
Er
6.00 · 75.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
0.0320
eV/atom
Corrected total energy
-33.3196
eV
Raw total energy
-33.3196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

DyErMg Er2Mg DyEr15

Computed at

2023-07-24 23:33:15.876817

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: agm005774208).

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 agm005774208
data_agm005774208
_cell_length_a     4.95579
_cell_length_b     6.01775
_cell_length_c     9.18249
_cell_angle_alpha  77.23634
_cell_angle_beta   74.34416
_cell_angle_gamma  65.68434
_cell_volume       238.40623
_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 0.50000 0.50000 1.00000
  Er1 Er 0.24991 0.87338 0.62682 1.00000
  Er2 Er 0.50148 0.24649 0.75058 1.00000
  Er3 Er 0.24624 0.38343 0.12408 1.00000
  Er4 Er 0.49852 0.75351 0.24942 1.00000
  Er5 Er 0.75009 0.12662 0.37318 1.00000
  Er6 Er 0.75376 0.61657 0.87592 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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