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Zn2Cr3RhO8

Alexandria ALEX

Alex-ID: agm040107974 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Zn2Cr3RhO8
Alex-ID
agm040107974
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.49
ų
Cell a
6.0155
Å
Cell b
6.0155
Å
Cell c
6.0155
Å
α angle
60.16
°
β angle
60.16
°
γ angle
60.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cr3RhO8
Zn
2.00 · 14.3%
Cr
3.00 · 21.4%
Rh
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-2.0249
eV/atom
Corrected total energy
-106.7928
eV
Raw total energy
-95.1355
eV

Electronic Structure

Indirect band gap
1.3486
eV
Direct band gap
1.3486
eV
DOS at Fermi level
-0.0003
Total magnetisation
8.9462
μB

Additional Information

Prototype ID

AB2C3D8_101_spg2

Decomposition

Zn2Cr3RhO8

Computed at

2024-10-01 15:35:32.038507

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: agm040107974).

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 agm040107974
data_agm040107974
_cell_length_a     6.01546
_cell_length_b     6.01546
_cell_length_c     6.01546
_cell_angle_alpha  60.16256
_cell_angle_beta   60.16256
_cell_angle_gamma  60.16256
_cell_volume       154.48574
_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 0.87344 0.87344 0.87344 1.00000
  Zn2 Zn 0.12656 0.12656 0.12656 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  O1 O 0.26204 0.26204 0.26204 1.00000
  O2 O 0.25655 0.25655 0.71892 1.00000
  O3 O 0.71892 0.25655 0.25655 1.00000
  O4 O 0.25655 0.71892 0.25655 1.00000
  O5 O 0.73796 0.73796 0.73796 1.00000
  O6 O 0.74345 0.74345 0.28108 1.00000
  O7 O 0.28108 0.74345 0.74345 1.00000
  O8 O 0.74345 0.28108 0.74345 1.00000
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