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Y3(GaRh)4

Alexandria ALEX

Alex-ID: agm005708273 · Space group: Immm (#71)

Basic Information

Formula
Y3(GaRh)4
Alex-ID
agm005708273
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
211.11
ų
Cell a
4.3734
Å
Cell b
3.8026
Å
Cell c
13.0349
Å
α angle
81.62
°
β angle
79.98
°
γ angle
90.02
°

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
0.0826
eV/atom
Formation energy
-0.7870
eV/atom
Corrected total energy
-69.5692
eV
Raw total energy
-69.5692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Y2Ga5Rh3 Y2Ga3Rh4 YGaRh

Computed at

2023-07-02 00:25:31.840043

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: agm005708273).

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 agm005708273
data_agm005708273
_cell_length_a     4.37340
_cell_length_b     3.80258
_cell_length_c     13.03491
_cell_angle_alpha  81.61957
_cell_angle_beta   79.97583
_cell_angle_gamma  90.02169
_cell_volume       211.11088
_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 0.64346 0.14751 0.70554 1.00000
  Y2 Y 0.35652 0.85252 0.29445 1.00000
  Y3 Y 0.99998 0.00001 0.00000 1.00000
  Ga1 Ga 0.55048 0.54938 0.89994 1.00000
  Ga2 Ga 0.44949 0.45064 0.10006 1.00000
  Ga3 Ga 0.80816 0.30567 0.38834 1.00000
  Ga4 Ga 0.19181 0.69436 0.61166 1.00000
  Rh1 Rh 0.09808 0.59642 0.80745 1.00000
  Rh2 Rh 0.25581 0.25584 0.48903 1.00000
  Rh3 Rh 0.74417 0.74419 0.51097 1.00000
  Rh4 Rh 0.90189 0.40361 0.19256 1.00000
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