Navigation

HEAS Data Platform · Materials Science Database

BaSr3Ir

Alexandria ALEX

Alex-ID: agm003147262 · Space group: Pmn2_1 (#31)

Basic Information

Formula
BaSr3Ir
Alex-ID
agm003147262
Elements
3
Sites
10
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
458.42
ų
Cell a
7.0998
Å
Cell b
7.5134
Å
Cell c
8.5938
Å
α angle
90.02
°
β angle
90.00
°
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
0.0222
eV/atom
Formation energy
-0.1566
eV/atom
Corrected total energy
-33.2700
eV
Raw total energy
-33.2700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.6958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1645_spg31

Decomposition

Ba6Ir SrIr Sr4Ir

Computed at

2016-03-11 05:21:20

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: agm003147262).

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 agm003147262
data_agm003147262
_cell_length_a     7.09976
_cell_length_b     7.51340
_cell_length_c     8.59381
_cell_angle_alpha  90.02350
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99725
_cell_volume       458.42218
_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 0.90793 0.78690 0.50600 1.00000
  Sr2 Sr 0.40760 0.09577 0.00584 1.00000
  Sr3 Sr 0.40790 0.09581 0.50626 1.00000
  Sr4 Sr 0.41776 0.62998 0.75578 1.00000
  Sr5 Sr 0.90763 0.78695 0.00641 1.00000
  Sr6 Sr 0.91808 0.25276 0.25648 1.00000
  Ir1 Ir 0.65959 0.94286 0.75613 1.00000
  Ir2 Ir 0.15972 0.93976 0.25614 1.00000
  Ba1 Ba 0.89415 0.26655 0.75646 1.00000
  Ba2 Ba 0.39452 0.61622 0.25580 1.00000
Get direct link