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Ca4Ir3

Alexandria ALEX

Alex-ID: agm013666045 · Space group: C2/m (#12)

Basic Information

Formula
Ca4Ir3
Alex-ID
agm013666045
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.86
ų
Cell a
6.1694
Å
Cell b
6.1694
Å
Cell c
7.5775
Å
α angle
54.15
°
β angle
125.85
°
γ angle
132.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ir3
Ca
4.00 · 57.1%
Ir
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.3801
eV/atom
Corrected total energy
-37.2516
eV
Raw total energy
-37.2516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_227_spg12

Decomposition

Ca3Ir CaIr2

Computed at

2025-04-30 10:27:29

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: agm013666045).

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 agm013666045
data_agm013666045
_cell_length_a     6.16939
_cell_length_b     6.16939
_cell_length_c     7.57747
_cell_angle_alpha  54.15101
_cell_angle_beta   125.84899
_cell_angle_gamma  132.75136
_cell_volume       162.86377
_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 0.32406 0.67594 0.93917 1.00000
  Ca2 Ca 0.67594 0.32406 0.06083 1.00000
  Ca3 Ca 0.65475 0.34525 0.51609 1.00000
  Ca4 Ca 0.34525 0.65475 0.48391 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.99549 0.00451 0.82987 1.00000
  Ir3 Ir 0.00451 0.99549 0.17013 1.00000
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