Navigation

HEAS Data Platform · Materials Science Database

Rb(SrZr)2

Alexandria ALEX

Alex-ID: agm003010098 · Space group: P4/mbm (#127)

Basic Information

Formula
Rb(SrZr)2
Alex-ID
agm003010098
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
403.72
ų
Cell a
10.6465
Å
Cell b
10.6465
Å
Cell c
3.5617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(SrZr)2
Sr
4.00 · 40.0%
Rb
2.00 · 20.0%
Zr
4.00 · 40.0%

Energy & Stability

Energy above hull
0.6901
eV/atom
Formation energy
0.6901
eV/atom
Corrected total energy
-35.9849
eV
Raw total energy
-35.9849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0476
Total magnetisation
4.1401
μB

Additional Information

Prototype ID

AB2C2_138_spg127

Decomposition

Rb Sr Zr

Computed at

2016-12-02 00:59:04

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: agm003010098).

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 agm003010098
data_agm003010098
_cell_length_a     10.64649
_cell_length_b     10.64649
_cell_length_c     3.56174
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       403.71524
_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 0.30929 0.80929 0.00000 1.00000
  Sr2 Sr 0.80929 0.69071 0.00000 1.00000
  Sr3 Sr 0.69071 0.19071 0.00000 1.00000
  Sr4 Sr 0.19071 0.30929 0.00000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.08832 0.58832 0.50000 1.00000
  Zr2 Zr 0.58832 0.91168 0.50000 1.00000
  Zr3 Zr 0.91168 0.41168 0.50000 1.00000
  Zr4 Zr 0.41168 0.08832 0.50000 1.00000
Get direct link