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Y3(GaRh)4

Alexandria ALEX

Alex-ID: agm008960733 · Space group: Immm (#71)

Basic Information

Formula
Y3(GaRh)4
Alex-ID
agm008960733
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
205.95
ų
Cell a
8.2158
Å
Cell b
8.2158
Å
Cell c
8.2158
Å
α angle
151.98
°
β angle
127.19
°
γ angle
60.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(GaRh)4
Y
3.00 · 27.3%
Ga
4.00 · 36.4%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-0.8022
eV/atom
Corrected total energy
-69.7361
eV
Raw total energy
-69.7361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Y2Ga5Rh3 Y2Ga3Rh4 YGaRh

Computed at

2024-04-21 21:41:33.904770

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: agm008960733).

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 agm008960733
data_agm008960733
_cell_length_a     8.21578
_cell_length_b     8.21578
_cell_length_c     8.21578
_cell_angle_alpha  151.97763
_cell_angle_beta   127.19391
_cell_angle_gamma  60.83813
_cell_volume       205.94615
_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 0.37760 0.87760 0.50000 1.00000
  Y2 Y 0.62240 0.12240 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.97208 0.67176 0.30033 1.00000
  Ga2 Ga 0.62857 0.32824 0.30033 1.00000
  Ga3 Ga 0.02792 0.32824 0.69967 1.00000
  Ga4 Ga 0.37143 0.67176 0.69967 1.00000
  Rh1 Rh 0.78349 0.78349 0.00000 1.00000
  Rh2 Rh 0.21651 0.21651 0.00000 1.00000
  Rh3 Rh 0.29981 0.50000 0.79981 1.00000
  Rh4 Rh 0.70019 0.50000 0.20019 1.00000
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