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Dy2HoMg3

Alexandria ALEX

Alex-ID: agm015345009 · Space group: Cmmm (#65)

Basic Information

Formula
Dy2HoMg3
Alex-ID
agm015345009
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
325.12
ų
Cell a
8.4774
Å
Cell b
8.4774
Å
Cell c
7.5205
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2HoMg3
Dy
4.00 · 33.3%
Ho
2.00 · 16.7%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.0777
eV/atom
Corrected total energy
-38.0723
eV
Raw total energy
-38.0723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
15.8788
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_894_spg12

Decomposition

DyHoMg2 DyMg

Computed at

2024-11-10 09:02:45.361789

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: agm015345009).

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 agm015345009
data_agm015345009
_cell_length_a     8.47735
_cell_length_b     8.47735
_cell_length_c     7.52053
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.01834
_cell_volume       325.12285
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.83356 0.16644 0.50000 1.00000
  Dy4 Dy 0.16644 0.83356 0.50000 1.00000
  Ho1 Ho 0.83314 0.16686 0.00000 1.00000
  Ho2 Ho 0.16686 0.83314 0.00000 1.00000
  Mg1 Mg 0.33307 0.66693 0.75051 1.00000
  Mg2 Mg 0.00000 0.00000 0.24951 1.00000
  Mg3 Mg 0.66693 0.33307 0.24949 1.00000
  Mg4 Mg 0.33307 0.66693 0.24949 1.00000
  Mg5 Mg 0.66693 0.33307 0.75051 1.00000
  Mg6 Mg 0.00000 0.00000 0.75049 1.00000
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