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Y3Mg3NiRh2

Alexandria ALEX

Alex-ID: agm030997053 · Space group: P-62m (#189)

Basic Information

Formula
Y3Mg3NiRh2
Alex-ID
agm030997053
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
185.98
ų
Cell a
7.3566
Å
Cell b
7.3566
Å
Cell c
3.9681
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Mg3NiRh2
Y
3.00 · 33.3%
Mg
3.00 · 33.3%
Ni
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.5468
eV/atom
Corrected total energy
-49.5809
eV
Raw total energy
-49.5809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

YMgNi YMgRh

Computed at

2024-12-03 10:22:21

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: agm030997053).

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 agm030997053
data_agm030997053
_cell_length_a     7.35664
_cell_length_b     7.35664
_cell_length_c     3.96813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       185.98360
_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 0.58911 0.58911 0.00000 1.00000
  Y2 Y 0.41089 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.41089 0.00000 1.00000
  Mg1 Mg 0.00000 0.75744 0.50000 1.00000
  Mg2 Mg 0.75744 0.00000 0.50000 1.00000
  Mg3 Mg 0.24256 0.24256 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33333 0.66667 0.50000 1.00000
  Rh2 Rh 0.66667 0.33333 0.50000 1.00000
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