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Dy2Ho5Mg

Alexandria ALEX

Alex-ID: agm003472005 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2Ho5Mg
Alex-ID
agm003472005
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
240.64
ų
Cell a
6.9751
Å
Cell b
6.9754
Å
Cell c
6.9851
Å
α angle
119.95
°
β angle
119.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho5Mg
Dy
2.00 · 25.0%
Ho
5.00 · 62.5%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
0.0221
eV/atom
Corrected total energy
-33.5179
eV
Raw total energy
-33.5179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

DyHoMg Ho2Mg Dy2Ho7

Computed at

2022-03-24 06:08:40.852024

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: agm003472005).

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 agm003472005
data_agm003472005
_cell_length_a     6.97512
_cell_length_b     6.97540
_cell_length_c     6.98508
_cell_angle_alpha  119.95220
_cell_angle_beta   119.95885
_cell_angle_gamma  89.99560
_cell_volume       240.64494
_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 0.22213 0.72214 0.44427 1.00000
  Dy2 Dy 0.72217 0.22215 0.44431 1.00000
  Ho1 Ho 0.72216 0.22213 0.94427 1.00000
  Ho2 Ho 0.22213 0.22213 0.94425 1.00000
  Ho3 Ho 0.72217 0.72217 0.94431 1.00000
  Ho4 Ho 0.22214 0.72218 0.94430 1.00000
  Ho5 Ho 0.72215 0.72216 0.44431 1.00000
  Mg1 Mg 0.22194 0.22194 0.44401 1.00000
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