Navigation

HEAS Data Platform · Materials Science Database

RbSrFe2

Alexandria ALEX

Alex-ID: agm002829079 · Space group: I4_1/amd (#141)

Basic Information

Formula
RbSrFe2
Alex-ID
agm002829079
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
272.71
ų
Cell a
5.0162
Å
Cell b
5.0162
Å
Cell c
11.4036
Å
α angle
77.29
°
β angle
77.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSrFe2
Sr
2.00 · 25.0%
Fe
4.00 · 50.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2247
eV/atom
Formation energy
1.2247
eV/atom
Corrected total energy
-29.3675
eV
Raw total energy
-29.3675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
11.1060
Total magnetisation
9.9039
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Rb Sr Fe

Computed at

2017-01-21 06:53:38

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: agm002829079).

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 agm002829079
data_agm002829079
_cell_length_a     5.01623
_cell_length_b     5.01623
_cell_length_c     11.40362
_cell_angle_alpha  77.29448
_cell_angle_beta   77.29448
_cell_angle_gamma  90.00000
_cell_volume       272.71049
_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 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.87474 0.12500 0.25000 1.00000
  Fe2 Fe 0.87526 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.12526 0.75000 1.00000
  Fe4 Fe 0.87500 0.12474 0.75000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
Get direct link