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Ba(Ca3Ir)2

Alexandria ALEX

Alex-ID: agm005657983 · Space group: Immm (#71)

Basic Information

Formula
Ba(Ca3Ir)2
Alex-ID
agm005657983
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
322.70
ų
Cell a
4.6772
Å
Cell b
8.6357
Å
Cell c
8.6357
Å
α angle
88.94
°
β angle
74.30
°
γ angle
74.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ca3Ir)2
Ba
1.00 · 11.1%
Ca
6.00 · 66.7%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
-0.1556
eV/atom
Corrected total energy
-33.0575
eV
Raw total energy
-33.0575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
5.9390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1961_spg71

Decomposition

Ca3Ir Ba

Computed at

2023-07-06 13:27:05.209196

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: agm005657983).

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 agm005657983
data_agm005657983
_cell_length_a     4.67719
_cell_length_b     8.63574
_cell_length_c     8.63574
_cell_angle_alpha  88.93713
_cell_angle_beta   74.30012
_cell_angle_gamma  74.30011
_cell_volume       322.70261
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.24776 0.11561 0.38873 1.00000
  Ca2 Ca 0.75224 0.88439 0.61127 1.00000
  Ca3 Ca 0.75224 0.61127 0.88439 1.00000
  Ca4 Ca 0.50000 0.63519 0.36481 1.00000
  Ca5 Ca 0.50000 0.36481 0.63519 1.00000
  Ca6 Ca 0.24776 0.38873 0.11561 1.00000
  Ir1 Ir 0.28530 0.71479 0.71479 1.00000
  Ir2 Ir 0.71470 0.28521 0.28521 1.00000
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