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Sr2YbI6

Alexandria ALEX

Alex-ID: agm002189306 · Space group: P-31m (#162)

Basic Information

Formula
Sr2YbI6
Alex-ID
agm002189306
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
408.53
ų
Cell a
7.1010
Å
Cell b
8.1505
Å
Cell c
8.1505
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2YbI6
I
6.00 · 66.7%
Sr
2.00 · 22.2%
Yb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-1.6369
eV/atom
Corrected total energy
-28.9377
eV
Raw total energy
-28.9377
eV

Electronic Structure

Indirect band gap
3.5916
eV
Direct band gap
3.5916
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4_spg162

Decomposition

YbI2 SrI2

Computed at

2018-06-10 01:53:11

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: agm002189306).

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 agm002189306
data_agm002189306
_cell_length_a     7.10102
_cell_length_b     8.15052
_cell_length_c     8.15046
_cell_angle_alpha  60.00035
_cell_angle_beta   89.99915
_cell_angle_gamma  89.99921
_cell_volume       408.52675
_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
  I1 I 0.24149 0.32668 0.67333 1.00000
  I2 I 0.75850 0.67334 0.32665 1.00000
  I3 I 0.24147 0.67332 1.00000 1.00000
  I4 I 0.75850 0.32665 0.00000 1.00000
  I5 I 0.75852 0.00000 0.67333 1.00000
  I6 I 0.24152 0.00000 0.32664 1.00000
  Sr1 Sr 0.50000 0.33334 0.33334 1.00000
  Sr2 Sr 0.50001 0.66667 0.66667 1.00000
  Yb1 Yb 0.00001 1.00000 0.99999 1.00000
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