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Sr2Zn2Rh

Alexandria ALEX

Alex-ID: agm003403441 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Zn2Rh
Alex-ID
agm003403441
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.91
ų
Cell a
4.3792
Å
Cell b
6.1086
Å
Cell c
10.7156
Å
α angle
81.09
°
β angle
78.21
°
γ angle
68.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Zn2Rh
Sr
4.00 · 40.0%
Zn
4.00 · 40.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.3363
eV/atom
Corrected total energy
-29.9365
eV
Raw total energy
-29.9365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0578
eV
DOS at Fermi level
5.4504
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_1402_spg12

Decomposition

Sr3Zn2Rh SrZn2Rh

Computed at

2022-02-12 03:40:40.591336

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: agm003403441).

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 agm003403441
data_agm003403441
_cell_length_a     4.37925
_cell_length_b     6.10855
_cell_length_c     10.71555
_cell_angle_alpha  81.08614
_cell_angle_beta   78.20908
_cell_angle_gamma  68.99483
_cell_volume       260.90637
_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 0.29935 0.27489 0.12642 1.00000
  Sr2 Sr 0.50133 0.33738 0.65997 1.00000
  Sr3 Sr 0.70065 0.72511 0.87358 1.00000
  Sr4 Sr 0.49867 0.66262 0.34003 1.00000
  Zn1 Zn 0.99734 0.12231 0.88301 1.00000
  Zn2 Zn 0.19128 0.17206 0.44537 1.00000
  Zn3 Zn 0.00266 0.87769 0.11699 1.00000
  Zn4 Zn 0.80872 0.82794 0.55463 1.00000
  Rh1 Rh 0.79946 0.07205 0.32902 1.00000
  Rh2 Rh 0.20054 0.92795 0.67098 1.00000
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