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Sr8TlIr2

Alexandria ALEX

Alex-ID: agm005999872 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr8TlIr2
Alex-ID
agm005999872
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
523.12
ų
Cell a
6.1353
Å
Cell b
9.9226
Å
Cell c
9.9229
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8TlIr2
Sr
8.00 · 72.7%
Tl
1.00 · 9.1%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2900
eV/atom
Formation energy
0.0547
eV/atom
Corrected total energy
-33.0030
eV
Raw total energy
-33.0030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

Sr3TlIr Sr4Ir SrTl

Computed at

2023-09-30 06:12:48

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: agm005999872).

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 agm005999872
data_agm005999872
_cell_length_a     6.13529
_cell_length_b     9.92256
_cell_length_c     9.92287
_cell_angle_alpha  120.00647
_cell_angle_beta   90.00109
_cell_angle_gamma  90.00225
_cell_volume       523.11699
_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 0.24645 0.66667 0.33328 1.00000
  Sr2 Sr 0.75355 0.33333 0.66668 1.00000
  Sr3 Sr 0.74337 0.82744 0.17036 1.00000
  Sr4 Sr 0.25660 0.17037 0.34297 1.00000
  Sr5 Sr 0.25666 0.65707 0.82740 1.00000
  Sr6 Sr 0.25663 0.17257 0.82962 1.00000
  Sr7 Sr 0.74340 0.82962 0.65701 1.00000
  Sr8 Sr 0.74334 0.34293 0.17260 1.00000
  Tl1 Tl 0.00000 0.00000 1.00000 1.00000
  Ir1 Ir 0.24995 0.33334 0.66670 1.00000
  Ir2 Ir 0.75005 0.66666 0.33329 1.00000
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