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Y6MgRh2

Alexandria ALEX

Alex-ID: agm005697778 · Space group: Immm (#71)

Basic Information

Formula
Y6MgRh2
Alex-ID
agm005697778
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
478.37
ų
Cell a
8.5518
Å
Cell b
8.5518
Å
Cell c
8.5518
Å
α angle
104.19
°
β angle
111.64
°
γ angle
112.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6MgRh2
Y
12.00 · 66.7%
Mg
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.4639
eV/atom
Corrected total energy
-118.5027
eV
Raw total energy
-118.5027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
19.2616
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1464_spg71

Decomposition

Y5Rh3 Y7Rh3 Y4MgRh

Computed at

2023-07-08 17:33:00.741476

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: agm005697778).

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 agm005697778
data_agm005697778
_cell_length_a     8.55178
_cell_length_b     8.55178
_cell_length_c     8.55178
_cell_angle_alpha  104.18911
_cell_angle_beta   111.63933
_cell_angle_gamma  112.71292
_cell_volume       478.36942
_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
  Y1 Y 0.46772 0.28595 0.18177 1.00000
  Y2 Y 0.53228 0.71405 0.81823 1.00000
  Y3 Y 0.89582 0.71405 0.18177 1.00000
  Y4 Y 0.10418 0.28595 0.81823 1.00000
  Y5 Y 0.19944 0.76223 0.96167 1.00000
  Y6 Y 0.80056 0.23777 0.03833 1.00000
  Y7 Y 0.80056 0.76223 0.56279 1.00000
  Y8 Y 0.19944 0.23777 0.43721 1.00000
  Y9 Y 0.30822 0.98371 0.67549 1.00000
  Y10 Y 0.69178 0.01629 0.32451 1.00000
  Y11 Y 0.69178 0.36727 0.67549 1.00000
  Y12 Y 0.30822 0.63273 0.32451 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.37049 0.87049 1.00000
  Rh2 Rh 0.50000 0.62951 0.12951 1.00000
  Rh3 Rh 0.32768 0.00000 0.32768 1.00000
  Rh4 Rh 0.67232 1.00000 0.67232 1.00000
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