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Zn4Cr(InRh2)5

Alexandria ALEX

Alex-ID: agm021303219 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Zn4Cr(InRh2)5
Alex-ID
agm021303219
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
308.28
ų
Cell a
18.2907
Å
Cell b
18.2907
Å
Cell c
18.2907
Å
α angle
13.92
°
β angle
13.92
°
γ angle
13.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Cr(InRh2)5
Zn
4.00 · 20.0%
Cr
1.00 · 5.0%
In
5.00 · 25.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.3821
eV/atom
Corrected total energy
-109.7413
eV
Raw total energy
-109.7413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
9.1625
Total magnetisation
3.2120
μB

Additional Information

Prototype ID

AB4C5D10_5_spg166

Decomposition

ZnInRh2 ZnIn3Rh4 CrRh2 Cr

Computed at

2025-02-07 03:32:36

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: agm021303219).

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 agm021303219
data_agm021303219
_cell_length_a     18.29069
_cell_length_b     18.29069
_cell_length_c     18.29069
_cell_angle_alpha  13.92197
_cell_angle_beta   13.92197
_cell_angle_gamma  13.92197
_cell_volume       308.27938
_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 0.59988 0.59988 0.59988 1.00000
  Zn2 Zn 0.20001 0.20001 0.20001 1.00000
  Zn3 Zn 0.79999 0.79999 0.79999 1.00000
  Zn4 Zn 0.40012 0.40012 0.40012 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.69993 0.69993 0.69993 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.10019 0.10019 0.10019 1.00000
  In4 In 0.30007 0.30007 0.30007 1.00000
  In5 In 0.89981 0.89981 0.89981 1.00000
  Rh1 Rh 0.04983 0.04983 0.04983 1.00000
  Rh2 Rh 0.84992 0.84992 0.84992 1.00000
  Rh3 Rh 0.44998 0.44998 0.44998 1.00000
  Rh4 Rh 0.65018 0.65018 0.65018 1.00000
  Rh5 Rh 0.25006 0.25006 0.25006 1.00000
  Rh6 Rh 0.34982 0.34982 0.34982 1.00000
  Rh7 Rh 0.15008 0.15008 0.15008 1.00000
  Rh8 Rh 0.74994 0.74994 0.74994 1.00000
  Rh9 Rh 0.95017 0.95017 0.95017 1.00000
  Rh10 Rh 0.55002 0.55002 0.55002 1.00000
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