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ZnH4Rh

Alexandria ALEX

Alex-ID: agm007362049 · Space group: Cc (#9)

Basic Information

Formula
ZnH4Rh
Alex-ID
agm007362049
Elements
3
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
98.51
ų
Cell a
4.2687
Å
Cell b
4.9979
Å
Cell c
5.1642
Å
α angle
85.18
°
β angle
114.18
°
γ angle
101.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH4Rh
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-0.0690
eV/atom
Corrected total energy
-44.0048
eV
Raw total energy
-44.0048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
1.2997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_71_spg43

Decomposition

Zn4Rh3 Zn(H2Rh)2 H2

Computed at

2024-03-26 05:26:06.397005

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: agm007362049).

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 agm007362049
data_agm007362049
_cell_length_a     4.26872
_cell_length_b     4.99788
_cell_length_c     5.16422
_cell_angle_alpha  85.17888
_cell_angle_beta   114.17579
_cell_angle_gamma  101.46049
_cell_volume       98.50880
_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
  Zn1 Zn 0.37936 0.04199 0.18802 1.00000
  Zn2 Zn 0.69047 0.54175 0.81247 1.00000
  H1 H 0.58083 0.81755 0.04683 1.00000
  H2 H 0.03867 0.32106 0.95438 1.00000
  H3 H 0.70352 0.39985 0.35681 1.00000
  H4 H 0.10649 0.09875 0.37459 1.00000
  H5 H 0.41416 0.14502 0.84180 1.00000
  H6 H 0.06889 0.64482 0.15623 1.00000
  H7 H 0.84920 0.89915 0.64593 1.00000
  H8 H 0.23172 0.59852 0.62215 1.00000
  Rh1 Rh 0.89209 0.74580 0.34927 1.00000
  Rh2 Rh 0.04459 0.24574 0.65150 1.00000
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