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Zr3Ga2RhC

Alexandria ALEX

Alex-ID: agm050760650 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Zr3Ga2RhC
Alex-ID
agm050760650
Elements
4
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
458.17
ų
Cell a
8.6533
Å
Cell b
8.6533
Å
Cell c
8.6533
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ga2RhC
Zr
12.00 · 42.9%
Ga
8.00 · 28.6%
Rh
4.00 · 14.3%
C
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8062
eV/atom
Corrected total energy
-215.6880
eV
Raw total energy
-215.6880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
22.2782
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D3_38_spg227

Decomposition

Zr3Ga2RhC

Computed at

2024-10-26 12:39:25.810713

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: agm050760650).

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 agm050760650
data_agm050760650
_cell_length_a     8.65325
_cell_length_b     8.65325
_cell_length_c     8.65325
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       458.16597
_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 0.94482 0.55518 0.55518 1.00000
  Zr2 Zr 0.69482 0.69482 0.30518 1.00000
  Zr3 Zr 0.30518 0.30518 0.69482 1.00000
  Zr4 Zr 0.69482 0.30518 0.30518 1.00000
  Zr5 Zr 0.69482 0.30518 0.69482 1.00000
  Zr6 Zr 0.30518 0.69482 0.30518 1.00000
  Zr7 Zr 0.55518 0.94482 0.55518 1.00000
  Zr8 Zr 0.55518 0.55518 0.94482 1.00000
  Zr9 Zr 0.94482 0.94482 0.55518 1.00000
  Zr10 Zr 0.94482 0.55518 0.94482 1.00000
  Zr11 Zr 0.30518 0.69482 0.69482 1.00000
  Zr12 Zr 0.55518 0.94482 0.94482 1.00000
  Ga1 Ga 0.91723 0.91723 0.91723 1.00000
  Ga2 Ga 0.33277 0.33277 0.00169 1.00000
  Ga3 Ga 0.00169 0.33277 0.33277 1.00000
  Ga4 Ga 0.33277 0.00169 0.33277 1.00000
  Ga5 Ga 0.24831 0.91723 0.91723 1.00000
  Ga6 Ga 0.91723 0.24831 0.91723 1.00000
  Ga7 Ga 0.91723 0.91723 0.24831 1.00000
  Ga8 Ga 0.33277 0.33277 0.33277 1.00000
  Rh1 Rh 0.12500 0.12500 0.12500 1.00000
  Rh2 Rh 0.12500 0.12500 0.62500 1.00000
  Rh3 Rh 0.62500 0.12500 0.12500 1.00000
  Rh4 Rh 0.12500 0.62500 0.12500 1.00000
  C1 C 0.62500 0.62500 0.62500 1.00000
  C2 C 0.62500 0.62500 0.12500 1.00000
  C3 C 0.12500 0.62500 0.62500 1.00000
  C4 C 0.62500 0.12500 0.62500 1.00000
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