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DySn2As2Rh7

Alexandria ALEX

Alex-ID: agm004592620 · Space group: C2/m (#12)

Basic Information

Formula
DySn2As2Rh7
Alex-ID
agm004592620
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.10
ų
Cell a
3.9164
Å
Cell b
3.9164
Å
Cell c
14.4848
Å
α angle
84.45
°
β angle
84.45
°
γ angle
89.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySn2As2Rh7
Dy
1.00 · 8.3%
Sn
2.00 · 16.7%
As
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2873
eV/atom
Formation energy
-0.3336
eV/atom
Corrected total energy
-77.3712
eV
Raw total energy
-77.3712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
9.2858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

Sn3Rh5 Dy5As12Rh19 Dy3As4Rh7 SnRh2

Computed at

2022-06-25 08:54:24.696564

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: agm004592620).

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 agm004592620
data_agm004592620
_cell_length_a     3.91644
_cell_length_b     3.91644
_cell_length_c     14.48484
_cell_angle_alpha  84.45209
_cell_angle_beta   84.45209
_cell_angle_gamma  89.76809
_cell_volume       220.09565
_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 0.87637 0.87637 0.39930 1.00000
  Sn2 Sn 0.12363 0.12363 0.60070 1.00000
  As1 As 0.58818 0.58818 0.74938 1.00000
  As2 As 0.41182 0.41182 0.25062 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.36426 0.36426 0.42182 1.00000
  Rh3 Rh 0.63574 0.63574 0.57818 1.00000
  Rh4 Rh 0.94733 0.44647 0.15032 1.00000
  Rh5 Rh 0.44647 0.94733 0.15032 1.00000
  Rh6 Rh 0.55353 0.05267 0.84968 1.00000
  Rh7 Rh 0.05267 0.55353 0.84968 1.00000
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