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ZnRh

Alexandria ALEX

Alex-ID: agm005489900 · Space group: P2_13 (#198)

Basic Information

Formula
ZnRh
Alex-ID
agm005489900
Elements
2
Sites
8
Space group
P2_13 (#198)
Crystal system
cubic
Volume
114.33
ų
Cell a
4.8534
Å
Cell b
4.8534
Å
Cell c
4.8534
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnRh
Zn
4.00 · 50.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-0.2287
eV/atom
Corrected total energy
-36.3485
eV
Raw total energy
-36.3485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8167
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

ZnRh

Computed at

2023-03-19 05:09:07.764709

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: agm005489900).

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 agm005489900
data_agm005489900
_cell_length_a     4.85344
_cell_length_b     4.85344
_cell_length_c     4.85344
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.32692
_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 0.09657 0.09657 0.09657 1.00000
  Zn2 Zn 0.40343 0.90343 0.59657 1.00000
  Zn3 Zn 0.90343 0.59657 0.40343 1.00000
  Zn4 Zn 0.59657 0.40343 0.90343 1.00000
  Rh1 Rh 0.39998 0.39998 0.39998 1.00000
  Rh2 Rh 0.10002 0.60002 0.89998 1.00000
  Rh3 Rh 0.60002 0.89998 0.10002 1.00000
  Rh4 Rh 0.89998 0.10002 0.60002 1.00000
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