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Dy2Sb7Rh12

Alexandria ALEX

Alex-ID: agm030268166 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Dy2Sb7Rh12
Alex-ID
agm030268166
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
386.90
ų
Cell a
10.5169
Å
Cell b
10.5169
Å
Cell c
4.0391
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Sb7Rh12
Dy
2.00 · 9.5%
Sb
7.00 · 33.3%
Rh
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.5728
eV/atom
Corrected total energy
-138.3111
eV
Raw total energy
-138.3111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_10_spg174

Decomposition

Dy6Sb7Rh16 Dy(Sb2Rh3)2 SbRh2

Computed at

2024-11-13 12:32:35.747516

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: agm030268166).

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 agm030268166
data_agm030268166
_cell_length_a     10.51690
_cell_length_b     10.51690
_cell_length_c     4.03914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       386.89680
_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
  Dy2 Dy 0.33333 0.66667 0.50000 1.00000
  Sb1 Sb 0.66667 0.33333 0.00000 1.00000
  Sb2 Sb 0.77426 0.73846 0.50000 1.00000
  Sb3 Sb 0.26154 0.03581 0.50000 1.00000
  Sb4 Sb 0.96419 0.22574 0.50000 1.00000
  Sb5 Sb 0.06708 0.61591 0.00000 1.00000
  Sb6 Sb 0.38409 0.45117 0.00000 1.00000
  Sb7 Sb 0.54883 0.93292 0.00000 1.00000
  Rh1 Rh 0.81930 0.61220 0.00000 1.00000
  Rh2 Rh 0.38780 0.20710 0.00000 1.00000
  Rh3 Rh 0.79290 0.18070 0.00000 1.00000
  Rh4 Rh 0.04068 0.77369 0.50000 1.00000
  Rh5 Rh 0.22631 0.26699 0.50000 1.00000
  Rh6 Rh 0.73301 0.95932 0.50000 1.00000
  Rh7 Rh 0.11774 0.40087 0.00000 1.00000
  Rh8 Rh 0.59913 0.71687 0.00000 1.00000
  Rh9 Rh 0.28313 0.88226 0.00000 1.00000
  Rh10 Rh 0.90039 0.43860 0.50000 1.00000
  Rh11 Rh 0.56140 0.46179 0.50000 1.00000
  Rh12 Rh 0.53821 0.09961 0.50000 1.00000
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