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YGe(H4Rh)2

Alexandria ALEX

Alex-ID: agm007452590 · Space group: C2 (#5)

Basic Information

Formula
YGe(H4Rh)2
Alex-ID
agm007452590
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
106.24
ų
Cell a
4.5026
Å
Cell b
4.5026
Å
Cell c
6.3482
Å
α angle
79.84
°
β angle
79.84
°
γ angle
57.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGe(H4Rh)2
Y
1.00 · 8.3%
Ge
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-0.3224
eV/atom
Corrected total energy
-55.5704
eV
Raw total energy
-55.5704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_30_spg2

Decomposition

YH6Rh GeH8 Ge2Rh3 GeRh

Computed at

2024-03-26 08:22:34.066663

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: agm007452590).

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 agm007452590
data_agm007452590
_cell_length_a     4.50260
_cell_length_b     4.50260
_cell_length_c     6.34816
_cell_angle_alpha  79.84305
_cell_angle_beta   79.84305
_cell_angle_gamma  57.42619
_cell_volume       106.23935
_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 0.56412 0.43588 0.00000 1.00000
  Ge1 Ge 0.79597 0.20403 0.50000 1.00000
  H1 H 0.05740 0.90349 0.18037 1.00000
  H2 H 0.44829 0.81985 0.50579 1.00000
  H3 H 0.09651 0.94260 0.81963 1.00000
  H4 H 0.18015 0.55171 0.49421 1.00000
  H5 H 0.07589 0.47420 0.84223 1.00000
  H6 H 0.05462 0.41366 0.15936 1.00000
  H7 H 0.58634 0.94538 0.84064 1.00000
  H8 H 0.52580 0.92411 0.15777 1.00000
  Rh1 Rh 0.27610 0.16727 0.67109 1.00000
  Rh2 Rh 0.83273 0.72390 0.32891 1.00000
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