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BaSrIr

Alexandria ALEX

Alex-ID: agm005698332 · Space group: P2_1/m (#11)

Basic Information

Formula
BaSrIr
Alex-ID
agm005698332
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
245.04
ų
Cell a
4.6086
Å
Cell b
6.0343
Å
Cell c
9.0291
Å
α angle
102.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrIr
Ba
2.00 · 33.3%
Sr
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.1809
eV/atom
Corrected total energy
-26.0320
eV
Raw total energy
-26.0320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.3332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_45_spg11

Decomposition

Ba6Ir SrIr Sr4Ir

Computed at

2023-06-18 11:50:54.000975

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: agm005698332).

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 agm005698332
data_agm005698332
_cell_length_a     4.60857
_cell_length_b     6.03431
_cell_length_c     9.02914
_cell_angle_alpha  102.61059
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.03902
_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
  Ba1 Ba 0.75000 0.80434 0.67498 1.00000
  Ba2 Ba 0.25000 0.19566 0.32502 1.00000
  Sr1 Sr 0.75000 0.65106 0.15092 1.00000
  Sr2 Sr 0.25000 0.34894 0.84908 1.00000
  Ir1 Ir 0.75000 0.07123 0.01728 1.00000
  Ir2 Ir 0.25000 0.92877 0.98272 1.00000
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