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Zr(SiRh)3

Alexandria ALEX

Alex-ID: agm005404598 · Space group: Pm-3n (#223)

Basic Information

Formula
Zr(SiRh)3
Alex-ID
agm005404598
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
263.28
ų
Cell a
6.4092
Å
Cell b
6.4092
Å
Cell c
6.4092
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(SiRh)3
Si
6.00 · 42.9%
Rh
6.00 · 42.9%
Zr
2.00 · 14.3%

Energy & Stability

Energy above hull
0.7565
eV/atom
Formation energy
-0.1835
eV/atom
Corrected total energy
-96.3119
eV
Raw total energy
-96.3119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2002
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Zr(SiRh)2 SiRh

Computed at

2022-10-06 13:21:05

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: agm005404598).

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 agm005404598
data_agm005404598
_cell_length_a     6.40924
_cell_length_b     6.40924
_cell_length_c     6.40924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.28157
_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
  Si1 Si 0.25000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.50000 0.25000 1.00000
  Si3 Si 0.50000 0.75000 0.00000 1.00000
  Si4 Si 0.75000 0.00000 0.50000 1.00000
  Si5 Si 0.00000 0.50000 0.75000 1.00000
  Si6 Si 0.50000 0.25000 0.00000 1.00000
  Rh1 Rh 0.00000 0.25000 0.50000 1.00000
  Rh2 Rh 0.00000 0.75000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.75000 1.00000
  Rh4 Rh 0.75000 0.50000 0.00000 1.00000
  Rh5 Rh 0.50000 0.00000 0.25000 1.00000
  Rh6 Rh 0.25000 0.50000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
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