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Dy2Ho2Ga4Sn

Alexandria ALEX

Alex-ID: agm004567775 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2Ho2Ga4Sn
Alex-ID
agm004567775
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.48
ų
Cell a
6.8006
Å
Cell b
6.8006
Å
Cell c
6.8006
Å
α angle
94.65
°
β angle
117.35
°
γ angle
117.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho2Ga4Sn
Dy
2.00 · 22.2%
Ho
2.00 · 22.2%
Ga
4.00 · 44.4%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.5111
eV/atom
Formation energy
-0.1630
eV/atom
Corrected total energy
-35.9516
eV
Raw total energy
-35.9516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
5.8540
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Ho3Ga5 Ho5Sn3 Dy2Ho3Sn4 Dy3Ga5

Computed at

2022-06-19 13:43:09.191671

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: agm004567775).

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 agm004567775
data_agm004567775
_cell_length_a     6.80063
_cell_length_b     6.80063
_cell_length_c     6.80063
_cell_angle_alpha  94.65355
_cell_angle_beta   117.35064
_cell_angle_gamma  117.35064
_cell_volume       230.48214
_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 0.68996 0.68996 1.00000
  Dy2 Dy 1.00000 0.31004 0.31004 1.00000
  Ho1 Ho 0.50000 0.75000 0.25000 1.00000
  Ho2 Ho 0.50000 0.25000 0.75000 1.00000
  Ga1 Ga 0.00000 0.73439 0.26561 1.00000
  Ga2 Ga 0.46878 0.73439 0.73439 1.00000
  Ga3 Ga 0.00000 0.26561 0.73439 1.00000
  Ga4 Ga 0.53122 0.26561 0.26561 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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