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Y2Ga3Rh2

Alexandria ALEX

Alex-ID: agm002276459 · Space group: C2/m (#12)

Basic Information

Formula
Y2Ga3Rh2
Alex-ID
agm002276459
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.93
ų
Cell a
4.1956
Å
Cell b
5.3880
Å
Cell c
7.0673
Å
α angle
66.13
°
β angle
72.83
°
γ angle
67.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ga3Rh2
Y
2.00 · 28.6%
Rh
2.00 · 28.6%
Ga
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.8119
eV/atom
Corrected total energy
-42.3999
eV
Raw total energy
-42.3999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Y2Ga5Rh3 YGa2 YGaRh

Computed at

2018-12-26 09:48:08

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: agm002276459).

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 agm002276459
data_agm002276459
_cell_length_a     4.19557
_cell_length_b     5.38800
_cell_length_c     7.06730
_cell_angle_alpha  66.13475
_cell_angle_beta   72.83464
_cell_angle_gamma  67.28752
_cell_volume       132.93249
_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 0.14824 0.47480 0.22923 1.00000
  Y2 Y 0.85176 0.52520 0.77077 1.00000
  Rh1 Rh 0.13323 0.93803 0.79516 1.00000
  Rh2 Rh 0.86677 0.06197 0.20484 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.36956 0.81536 0.44486 1.00000
  Ga3 Ga 0.63044 0.18464 0.55514 1.00000
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