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DyAsRh3

Alexandria ALEX

Alex-ID: agm005808754 · Space group: I4mm (#107)

Basic Information

Formula
DyAsRh3
Alex-ID
agm005808754
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
88.14
ų
Cell a
4.0176
Å
Cell b
4.0167
Å
Cell c
6.1573
Å
α angle
70.95
°
β angle
70.94
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyAsRh3
Dy
1.00 · 20.0%
As
1.00 · 20.0%
Rh
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.7095
eV/atom
Corrected total energy
-34.8553
eV
Raw total energy
-34.8553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5080_spg8

Decomposition

Dy3As4Rh7 DyRh3 Rh

Computed at

2023-07-07 13:12:48.868768

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: agm005808754).

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 agm005808754
data_agm005808754
_cell_length_a     4.01760
_cell_length_b     4.01668
_cell_length_c     6.15733
_cell_angle_alpha  70.94780
_cell_angle_beta   70.94381
_cell_angle_gamma  89.99452
_cell_volume       88.14069
_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 0.38769 0.19114 0.93001 1.00000
  As1 As 0.02147 0.82495 0.66263 1.00000
  Rh1 Rh 0.64509 0.94843 0.41523 1.00000
  Rh2 Rh 0.14497 0.44863 0.41515 1.00000
  Rh3 Rh 0.80854 0.61202 0.08811 1.00000
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