Navigation

HEAS Data Platform · Materials Science Database

Dy3As2Rh7

Alexandria ALEX

Alex-ID: agm101166602 · Space group: R-3m (#166)

Basic Information

Formula
Dy3As2Rh7
Alex-ID
agm101166602
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
211.83
ų
Cell a
8.7093
Å
Cell b
8.7093
Å
Cell c
8.7093
Å
α angle
36.75
°
β angle
36.75
°
γ angle
36.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3As2Rh7
Dy
3.00 · 25.0%
As
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.7430
eV/atom
Corrected total energy
-83.4863
eV
Raw total energy
-83.4863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1411
eV
DOS at Fermi level
7.8515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

DyRh3 Dy3As4Rh7 DyRh2

Computed at

2025-05-15 10:05:23

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: agm101166602).

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 agm101166602
data_agm101166602
_cell_length_a     8.70935
_cell_length_b     8.70935
_cell_length_c     8.70935
_cell_angle_alpha  36.75138
_cell_angle_beta   36.75138
_cell_angle_gamma  36.75138
_cell_volume       211.82666
_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 0.85882 0.85882 0.85882 1.00000
  Dy3 Dy 0.14118 0.14118 0.14118 1.00000
  As1 As 0.66612 0.66612 0.66612 1.00000
  As2 As 0.33388 0.33388 0.33388 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.42191 0.42191 0.92257 1.00000
  Rh3 Rh 0.92257 0.42191 0.42191 1.00000
  Rh4 Rh 0.42191 0.92257 0.42191 1.00000
  Rh5 Rh 0.57809 0.57809 0.07743 1.00000
  Rh6 Rh 0.57809 0.07743 0.57809 1.00000
  Rh7 Rh 0.07743 0.57809 0.57809 1.00000
Get direct link