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SrZr2Rh3

Alexandria ALEX

Alex-ID: agm033637726 · Space group: P4/mmm (#123)

Basic Information

Formula
SrZr2Rh3
Alex-ID
agm033637726
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
120.27
ų
Cell a
3.3382
Å
Cell b
3.3382
Å
Cell c
10.7933
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZr2Rh3
Sr
1.00 · 16.7%
Zr
2.00 · 33.3%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.6402
eV/atom
Corrected total energy
-44.6812
eV
Raw total energy
-44.6812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1667_spg25

Decomposition

Zr3Rh5 Sr6Rh Zr3Rh4

Computed at

2024-12-23 19:18:23

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: agm033637726).

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 agm033637726
data_agm033637726
_cell_length_a     3.33817
_cell_length_b     3.33817
_cell_length_c     10.79325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.27312
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.84304 1.00000
  Zr2 Zr 0.00000 0.00000 0.15696 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.71412 1.00000
  Rh3 Rh 0.50000 0.50000 0.28588 1.00000
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