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Dy3MgRh4

Alexandria ALEX

Alex-ID: agm034010295 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Dy3MgRh4
Alex-ID
agm034010295
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
150.95
ų
Cell a
4.7564
Å
Cell b
4.7564
Å
Cell c
6.6724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3MgRh4
Dy
3.00 · 37.5%
Mg
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.7978
eV/atom
Corrected total energy
-51.1943
eV
Raw total energy
-51.1942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_452_spg65

Decomposition

Dy2MgRh3 Dy4MgRh5

Computed at

2024-11-07 22:20:57.301866

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: agm034010295).

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 agm034010295
data_agm034010295
_cell_length_a     4.75639
_cell_length_b     4.75639
_cell_length_c     6.67240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.95145
_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 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.25381 1.00000
  Rh2 Rh 0.00000 0.50000 0.74619 1.00000
  Rh3 Rh 0.50000 0.00000 0.25381 1.00000
  Rh4 Rh 0.50000 0.00000 0.74619 1.00000
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