Navigation

HEAS Data Platform · Materials Science Database

Ca4GaIr

Alexandria ALEX

Alex-ID: agm005807244 · Space group: C2/c (#15)

Basic Information

Formula
Ca4GaIr
Alex-ID
agm005807244
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
345.65
ų
Cell a
6.2032
Å
Cell b
8.1963
Å
Cell c
8.1963
Å
α angle
112.17
°
β angle
104.37
°
γ angle
104.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4GaIr
Ca
8.00 · 66.7%
Ga
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.3566
eV/atom
Corrected total energy
-44.0766
eV
Raw total energy
-44.0766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
4.6180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ca3(GaIr)2 Ca28Ga11 Ca3Ir

Computed at

2023-07-27 08:33:53.056287

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: agm005807244).

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 agm005807244
data_agm005807244
_cell_length_a     6.20321
_cell_length_b     8.19627
_cell_length_c     8.19627
_cell_angle_alpha  112.16689
_cell_angle_beta   104.36974
_cell_angle_gamma  104.36975
_cell_volume       345.64948
_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 0.81170 0.64570 0.77769 1.00000
  Ca2 Ca 0.07502 0.94665 0.28728 1.00000
  Ca3 Ca 0.68830 0.22231 0.35430 1.00000
  Ca4 Ca 0.42498 0.71272 0.05335 1.00000
  Ca5 Ca 0.57502 0.28728 0.94665 1.00000
  Ca6 Ca 0.31170 0.77769 0.64570 1.00000
  Ca7 Ca 0.92498 0.05335 0.71272 1.00000
  Ca8 Ca 0.18830 0.35430 0.22231 1.00000
  Ga1 Ga 0.75000 0.63370 0.36630 1.00000
  Ga2 Ga 0.25000 0.36630 0.63370 1.00000
  Ir1 Ir 0.25000 0.99831 0.00169 1.00000
  Ir2 Ir 0.75000 0.00169 0.99831 1.00000
Get direct link