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Zr3Ga3CoRh2

Alexandria ALEX

Alex-ID: agm036639258 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Zr3Ga3CoRh2
Alex-ID
agm036639258
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
301.51
ų
Cell a
7.1290
Å
Cell b
7.1290
Å
Cell c
6.8502
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ga3CoRh2
Zr
6.00 · 33.3%
Ga
6.00 · 33.3%
Co
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7362
eV/atom
Corrected total energy
-126.3705
eV
Raw total energy
-126.3705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.7461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_125_spg1

Decomposition

Zr3Ga3CoRh2

Computed at

2024-12-31 01:56:36

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: agm036639258).

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 agm036639258
data_agm036639258
_cell_length_a     7.12905
_cell_length_b     7.12905
_cell_length_c     6.85019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       301.50623
_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 0.07462 0.73119 0.00000 1.00000
  Zr2 Zr 0.65657 0.92538 0.00000 1.00000
  Zr3 Zr 0.26881 0.34343 0.00000 1.00000
  Zr4 Zr 0.65654 0.92528 0.50000 1.00000
  Zr5 Zr 0.07472 0.73126 0.50000 1.00000
  Zr6 Zr 0.26874 0.34346 0.50000 1.00000
  Ga1 Ga 0.93901 0.33734 0.74999 1.00000
  Ga2 Ga 0.39832 0.06099 0.74999 1.00000
  Ga3 Ga 0.66266 0.60168 0.74999 1.00000
  Ga4 Ga 0.93901 0.33734 0.25001 1.00000
  Ga5 Ga 0.39832 0.06099 0.25001 1.00000
  Ga6 Ga 0.66266 0.60168 0.25001 1.00000
  Co1 Co 0.33333 0.66667 0.25008 1.00000
  Co2 Co 0.33333 0.66667 0.74992 1.00000
  Rh1 Rh 0.66667 0.33333 0.00000 1.00000
  Rh2 Rh 0.66667 0.33333 0.50000 1.00000
  Rh3 Rh 0.00000 0.00000 0.75005 1.00000
  Rh4 Rh 0.00000 0.00000 0.24995 1.00000
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