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ZrInRh

Alexandria ALEX

Alex-ID: agm016697945 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
ZrInRh
Alex-ID
agm016697945
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
175.03
ų
Cell a
7.6521
Å
Cell b
7.6521
Å
Cell c
3.4517
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrInRh
Zr
3.00 · 33.3%
In
3.00 · 33.3%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.5302
eV/atom
Corrected total energy
-60.7792
eV
Raw total energy
-60.7792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Zr3In3Rh2 ZrInRh2

Computed at

2024-10-15 18:48:24.809412

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: agm016697945).

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 agm016697945
data_agm016697945
_cell_length_a     7.65206
_cell_length_b     7.65206
_cell_length_c     3.45173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       175.03473
_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
  Zr1 Zr 0.72428 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.72428 0.00000 1.00000
  Zr3 Zr 0.27572 0.27572 0.00000 1.00000
  In1 In 0.38595 0.00000 0.50000 1.00000
  In2 In 0.00000 0.38595 0.50000 1.00000
  In3 In 0.61405 0.61405 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.33333 0.66667 0.00000 1.00000
  Rh3 Rh 0.66667 0.33333 0.00000 1.00000
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