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BaSr3Ir

Alexandria ALEX

Alex-ID: agm003147264 · Space group: I-4m2 (#119)

Basic Information

Formula
BaSr3Ir
Alex-ID
agm003147264
Elements
3
Sites
10
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
557.26
ų
Cell a
6.3337
Å
Cell b
6.3337
Å
Cell c
14.5956
Å
α angle
77.47
°
β angle
77.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Ir
Sr
6.00 · 60.0%
Ir
2.00 · 20.0%
Ba
2.00 · 20.0%

Energy & Stability

Energy above hull
1.0665
eV/atom
Formation energy
0.8878
eV/atom
Corrected total energy
-22.8265
eV
Raw total energy
-22.8265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6331
Total magnetisation
2.1294
μB

Additional Information

Prototype ID

ABC3_1138_spg119

Decomposition

Ba6Ir SrIr Sr4Ir

Computed at

2016-04-04 23:49:49

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: agm003147264).

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 agm003147264
data_agm003147264
_cell_length_a     6.33368
_cell_length_b     6.33368
_cell_length_c     14.59559
_cell_angle_alpha  77.46873
_cell_angle_beta   77.46873
_cell_angle_gamma  90.00000
_cell_volume       557.26417
_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 0.09727 0.85963 0.28073 1.00000
  Sr2 Sr 0.14037 0.90273 0.71927 1.00000
  Sr3 Sr 0.14037 0.37800 0.71927 1.00000
  Sr4 Sr 0.62200 0.85963 0.28073 1.00000
  Sr5 Sr 0.29530 0.29530 0.40941 1.00000
  Sr6 Sr 0.70470 0.70470 0.59059 1.00000
  Ir1 Ir 0.70653 0.20653 0.58695 1.00000
  Ir2 Ir 0.79347 0.29347 0.41305 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.25000 0.75000 0.50000 1.00000
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