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ZnRh2

Alexandria ALEX

Alex-ID: agm005462230 · Space group: Cmcm (#63)

Basic Information

Formula
ZnRh2
Alex-ID
agm005462230
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
84.81
ų
Cell a
4.6624
Å
Cell b
4.6624
Å
Cell c
4.4783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnRh2
Zn
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-0.1485
eV/atom
Corrected total energy
-32.8532
eV
Raw total energy
-32.8532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0582
eV
DOS at Fermi level
8.8293
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2_84_spg63

Decomposition

ZnRh Rh

Computed at

2023-03-22 02:56:15.765519

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: agm005462230).

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 agm005462230
data_agm005462230
_cell_length_a     4.66245
_cell_length_b     4.66245
_cell_length_c     4.47827
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.40125
_cell_volume       84.81209
_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 0.17622 0.17622 0.25000 1.00000
  Zn2 Zn 0.82378 0.82378 0.75000 1.00000
  Rh1 Rh 0.84172 0.50775 0.25000 1.00000
  Rh2 Rh 0.15828 0.49225 0.75000 1.00000
  Rh3 Rh 0.50775 0.84172 0.25000 1.00000
  Rh4 Rh 0.49225 0.15828 0.75000 1.00000
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