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ZrCr6Rh

Alexandria ALEX

Alex-ID: agm069303439 · Space group: C2 (#5)

Basic Information

Formula
ZrCr6Rh
Alex-ID
agm069303439
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
108.14
ų
Cell a
5.5234
Å
Cell b
5.5234
Å
Cell c
4.7513
Å
α angle
78.85
°
β angle
78.85
°
γ angle
124.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCr6Rh
Zr
1.00 · 12.5%
Cr
6.00 · 75.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.4738
eV/atom
Formation energy
0.2721
eV/atom
Corrected total energy
-71.4630
eV
Raw total energy
-71.4630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.0784
Total magnetisation
0.0223
μB

Additional Information

Prototype ID

ABC6_8_spg148

Decomposition

Cr ZrRh

Computed at

2024-10-22 06:45:18.579732

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: agm069303439).

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 agm069303439
data_agm069303439
_cell_length_a     5.52340
_cell_length_b     5.52340
_cell_length_c     4.75125
_cell_angle_alpha  78.85175
_cell_angle_beta   78.85175
_cell_angle_gamma  124.81335
_cell_volume       108.14297
_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 0.17659 0.82341 0.00000 1.00000
  Cr1 Cr 0.30908 0.20846 0.43312 1.00000
  Cr2 Cr 0.79154 0.69092 0.56688 1.00000
  Cr3 Cr 0.33402 0.66598 0.50000 1.00000
  Cr4 Cr 0.66912 0.78770 0.99746 1.00000
  Cr5 Cr 0.21230 0.33088 0.00254 1.00000
  Cr6 Cr 0.70126 0.29874 0.00000 1.00000
  Rh1 Rh 0.79469 0.20531 0.50000 1.00000
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