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DySn2(GeRh)4

Alexandria ALEX

Alex-ID: agm020017804 · Space group: I-42m (#121)

Basic Information

Formula
DySn2(GeRh)4
Alex-ID
agm020017804
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
210.04
ų
Cell a
6.5827
Å
Cell b
6.5827
Å
Cell c
6.5827
Å
α angle
116.93
°
β angle
116.93
°
γ angle
95.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySn2(GeRh)4
Dy
1.00 · 9.1%
Sn
2.00 · 18.2%
Ge
4.00 · 36.4%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.5846
eV/atom
Corrected total energy
-66.9150
eV
Raw total energy
-66.9150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

Dy(GeRh)2 SnGeRh2 Sn2Rh DyGe7Rh3

Computed at

2024-12-21 12:03:52

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: agm020017804).

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 agm020017804
data_agm020017804
_cell_length_a     6.58268
_cell_length_b     6.58268
_cell_length_c     6.58268
_cell_angle_alpha  116.92933
_cell_angle_beta   116.92933
_cell_angle_gamma  95.40630
_cell_volume       210.04375
_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
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.52825 0.86494 0.00000 1.00000
  Ge2 Ge 0.86494 0.52825 0.00000 1.00000
  Ge3 Ge 0.13506 0.13506 0.66331 1.00000
  Ge4 Ge 0.47175 0.47175 0.33669 1.00000
  Rh1 Rh 0.77011 0.77011 0.35231 1.00000
  Rh2 Rh 0.41780 0.41780 0.64769 1.00000
  Rh3 Rh 0.58220 0.22989 0.00000 1.00000
  Rh4 Rh 0.22989 0.58220 0.00000 1.00000
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