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Ba(In2Ir)2

Alexandria ALEX

Alex-ID: agm005959635 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ba(In2Ir)2
Alex-ID
agm005959635
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
655.96
ų
Cell a
4.7141
Å
Cell b
7.4013
Å
Cell c
18.8007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(In2Ir)2
Ir
8.00 · 28.6%
Ba
4.00 · 14.3%
In
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.2070
eV/atom
Corrected total energy
-128.6893
eV
Raw total energy
-128.6893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
17.5241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3362_spg62

Decomposition

BaIn2Ir BaIn5Ir2 Ir

Computed at

2023-09-30 11:34:35

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: agm005959635).

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 agm005959635
data_agm005959635
_cell_length_a     4.71407
_cell_length_b     7.40129
_cell_length_c     18.80073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       655.96131
_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
  Ir1 Ir 0.25000 0.74929 0.53693 1.00000
  Ir2 Ir 0.75000 0.25071 0.46307 1.00000
  Ir3 Ir 0.75000 0.24929 0.96307 1.00000
  Ir4 Ir 0.25000 0.75071 0.03693 1.00000
  Ir5 Ir 0.25000 0.96649 0.78507 1.00000
  Ir6 Ir 0.75000 0.03351 0.21493 1.00000
  Ir7 Ir 0.75000 0.46649 0.71493 1.00000
  Ir8 Ir 0.25000 0.53351 0.28507 1.00000
  Ba1 Ba 0.75000 0.97732 0.64098 1.00000
  Ba2 Ba 0.25000 0.02268 0.35902 1.00000
  Ba3 Ba 0.25000 0.47732 0.85902 1.00000
  Ba4 Ba 0.75000 0.52268 0.14098 1.00000
  In1 In 0.25000 0.26801 0.69580 1.00000
  In2 In 0.75000 0.73199 0.30420 1.00000
  In3 In 0.75000 0.76801 0.80420 1.00000
  In4 In 0.25000 0.23199 0.19580 1.00000
  In5 In 0.25000 0.67139 0.68393 1.00000
  In6 In 0.75000 0.32861 0.31607 1.00000
  In7 In 0.75000 0.17139 0.81607 1.00000
  In8 In 0.25000 0.82861 0.18393 1.00000
  In9 In 0.25000 0.15140 0.53182 1.00000
  In10 In 0.75000 0.84860 0.46818 1.00000
  In11 In 0.75000 0.65140 0.96818 1.00000
  In12 In 0.25000 0.34860 0.03182 1.00000
  In13 In 0.25000 0.49550 0.43074 1.00000
  In14 In 0.75000 0.50450 0.56926 1.00000
  In15 In 0.75000 0.99550 0.06926 1.00000
  In16 In 0.25000 0.00450 0.93074 1.00000
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