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YH7Rh4

Alexandria ALEX

Alex-ID: agm007335919 · Space group: C2/m (#12)

Basic Information

Formula
YH7Rh4
Alex-ID
agm007335919
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.83
ų
Cell a
5.1303
Å
Cell b
5.2783
Å
Cell c
5.1303
Å
α angle
99.62
°
β angle
123.22
°
γ angle
99.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YH7Rh4
Y
1.00 · 8.3%
H
7.00 · 58.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.2416
eV/atom
Corrected total energy
-61.4457
eV
Raw total energy
-61.4457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
7.1805
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB4C7_99_spg12

Decomposition

YH6Rh H8Rh3 Rh

Computed at

2024-03-21 09:07:27

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: agm007335919).

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 agm007335919
data_agm007335919
_cell_length_a     5.13034
_cell_length_b     5.27826
_cell_length_c     5.13035
_cell_angle_alpha  99.61811
_cell_angle_beta   123.21719
_cell_angle_gamma  99.60064
_cell_volume       108.82790
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.18104 0.61509 0.18102 1.00000
  H2 H 0.81896 0.38491 0.81898 1.00000
  H3 H 0.10406 0.34302 0.42927 1.00000
  H4 H 0.89594 0.65698 0.57073 1.00000
  H5 H 0.57070 0.65700 0.89601 1.00000
  H6 H 0.50000 0.00000 0.50000 1.00000
  H7 H 0.42930 0.34300 0.10399 1.00000
  Rh1 Rh 0.54859 0.72081 0.23532 1.00000
  Rh2 Rh 0.45141 0.27919 0.76468 1.00000
  Rh3 Rh 0.23527 0.72074 0.54860 1.00000
  Rh4 Rh 0.76473 0.27926 0.45140 1.00000
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