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DyGa2Rh3

Alexandria ALEX

Alex-ID: agm034689685 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
DyGa2Rh3
Alex-ID
agm034689685
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
102.50
ų
Cell a
5.2341
Å
Cell b
5.2341
Å
Cell c
4.2939
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyGa2Rh3
Dy
1.00 · 16.7%
Ga
2.00 · 33.3%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.6949
eV/atom
Corrected total energy
-36.8863
eV
Raw total energy
-36.8863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0654
eV
DOS at Fermi level
4.2477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_407_spg38

Decomposition

Dy6Ga7Rh16 Dy2Ga3Rh4 GaRh

Computed at

2024-09-13 14:02:03.027678

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: agm034689685).

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 agm034689685
data_agm034689685
_cell_length_a     5.23407
_cell_length_b     5.23407
_cell_length_c     4.29391
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.38478
_cell_volume       102.49931
_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
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.68822 0.31178 0.00000 1.00000
  Rh2 Rh 0.31178 0.68822 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
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