Navigation

HEAS Data Platform · Materials Science Database

Dy3Tl2Rh7

Alexandria ALEX

Alex-ID: agm024383618 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Tl2Rh7
Alex-ID
agm024383618
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
228.04
ų
Cell a
9.1462
Å
Cell b
9.1462
Å
Cell c
9.1462
Å
α angle
35.28
°
β angle
35.28
°
γ angle
35.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tl2Rh7
Dy
3.00 · 25.0%
Tl
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
-0.4428
eV/atom
Corrected total energy
-75.3174
eV
Raw total energy
-75.3174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4295
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

DyRh3 DyRh2 Tl

Computed at

2025-05-17 10:29:09

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: agm024383618).

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 agm024383618
data_agm024383618
_cell_length_a     9.14617
_cell_length_b     9.14617
_cell_length_c     9.14617
_cell_angle_alpha  35.28341
_cell_angle_beta   35.28341
_cell_angle_gamma  35.28341
_cell_volume       228.03895
_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 0.13960 0.13960 0.13960 1.00000
  Dy3 Dy 0.86040 0.86040 0.86040 1.00000
  Tl1 Tl 0.33513 0.33513 0.33513 1.00000
  Tl2 Tl 0.66487 0.66487 0.66487 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.08073 0.59230 0.59230 1.00000
  Rh3 Rh 0.59230 0.59230 0.08073 1.00000
  Rh4 Rh 0.59230 0.08073 0.59230 1.00000
  Rh5 Rh 0.91927 0.40770 0.40770 1.00000
  Rh6 Rh 0.40770 0.91927 0.40770 1.00000
  Rh7 Rh 0.40770 0.40770 0.91927 1.00000
Get direct link