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Y2GaH2Rh9

Alexandria ALEX

Alex-ID: agm006452502 · Space group: Pm (#6)

Basic Information

Formula
Y2GaH2Rh9
Alex-ID
agm006452502
Elements
4
Sites
14
Space group
Pm (#6)
Crystal system
monoclinic
Volume
200.76
ų
Cell a
8.8828
Å
Cell b
5.0455
Å
Cell c
5.0441
Å
α angle
62.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2GaH2Rh9
Y
2.00 · 14.3%
Ga
1.00 · 7.1%
H
2.00 · 14.3%
Rh
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.4115
eV/atom
Corrected total energy
-94.3594
eV
Raw total energy
-94.3594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
14.8442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D9_62_spg6

Decomposition

GaRh7 Ga3Rh5 YRh3 YH3Rh

Computed at

2024-02-26 23:18:13

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: agm006452502).

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 agm006452502
data_agm006452502
_cell_length_a     8.88283
_cell_length_b     5.04549
_cell_length_c     5.04414
_cell_angle_alpha  62.63118
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.76463
_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 0.72603 0.02018 0.97965 1.00000
  Y2 Y 0.27397 0.02018 0.97965 1.00000
  Ga1 Ga 0.50000 0.52377 0.47674 1.00000
  H1 H 0.00000 0.01457 0.98355 1.00000
  H2 H 0.50000 0.88427 0.86368 1.00000
  Rh1 Rh 0.75908 0.35642 0.31133 1.00000
  Rh2 Rh 0.24092 0.35642 0.31133 1.00000
  Rh3 Rh 0.00000 0.66196 0.33611 1.00000
  Rh4 Rh 0.75792 0.68616 0.63689 1.00000
  Rh5 Rh 0.50000 0.02250 0.48139 1.00000
  Rh6 Rh 0.00000 0.37957 0.97564 1.00000
  Rh7 Rh 0.00000 0.01913 0.61937 1.00000
  Rh8 Rh 0.24208 0.68616 0.63689 1.00000
  Rh9 Rh 0.50000 0.49933 0.98531 1.00000
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