Navigation

HEAS Data Platform · Materials Science Database

Ca4Ga5Ir3

Alexandria ALEX

Alex-ID: agm005693548 · Space group: C2/m (#12)

Basic Information

Formula
Ca4Ga5Ir3
Alex-ID
agm005693548
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.29
ų
Cell a
4.7223
Å
Cell b
6.0781
Å
Cell c
10.1599
Å
α angle
85.98
°
β angle
76.56
°
γ angle
67.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ga5Ir3
Ca
4.00 · 33.3%
Ga
5.00 · 41.7%
Ir
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
-0.4409
eV/atom
Corrected total energy
-55.0292
eV
Raw total energy
-55.0292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0466
eV
DOS at Fermi level
5.9629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_53_spg12

Decomposition

Ca3Ga3Ir2 CaGa2Ir

Computed at

2023-06-29 12:03:31.745777

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: agm005693548).

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 agm005693548
data_agm005693548
_cell_length_a     4.72229
_cell_length_b     6.07811
_cell_length_c     10.15990
_cell_angle_alpha  85.98060
_cell_angle_beta   76.56208
_cell_angle_gamma  67.14082
_cell_volume       261.28980
_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 0.14387 0.70109 0.01117 1.00000
  Ca2 Ca 0.19492 0.95545 0.65471 1.00000
  Ca3 Ca 0.80508 0.04455 0.34529 1.00000
  Ca4 Ca 0.85613 0.29891 0.98883 1.00000
  Ga1 Ga 0.58199 0.96481 0.87121 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ga3 Ga 0.56864 0.61079 0.25192 1.00000
  Ga4 Ga 0.43136 0.38921 0.74808 1.00000
  Ga5 Ga 0.41801 0.03519 0.12879 1.00000
  Ir1 Ir 0.16321 0.42059 0.25299 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.83679 0.57941 0.74701 1.00000
Get direct link