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BaCaIr

Alexandria ALEX

Alex-ID: agm004285366 · Space group: I4mm (#107)

Basic Information

Formula
BaCaIr
Alex-ID
agm004285366
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
99.21
ų
Cell a
7.7990
Å
Cell b
7.7988
Å
Cell c
3.6731
Å
α angle
76.38
°
β angle
76.38
°
γ angle
27.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaIr
Ca
1.00 · 33.3%
Ir
1.00 · 33.3%
Ba
1.00 · 33.3%

Energy & Stability

Energy above hull
0.2313
eV/atom
Formation energy
-0.0696
eV/atom
Corrected total energy
-12.9946
eV
Raw total energy
-12.9946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

Ba6Ir Ca3Ir CaIr2

Computed at

2022-12-04 15:44:00

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: agm004285366).

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 agm004285366
data_agm004285366
_cell_length_a     7.79899
_cell_length_b     7.79879
_cell_length_c     3.67313
_cell_angle_alpha  76.38237
_cell_angle_beta   76.37657
_cell_angle_gamma  27.24105
_cell_volume       99.21492
_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
  Ca1 Ca 0.27779 0.27779 0.72221 1.00000
  Ir1 Ir 0.67554 0.67554 0.32446 1.00000
  Ba1 Ba 0.04667 0.04667 0.95333 1.00000
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