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Ca4Ga2Ir

Alexandria ALEX

Alex-ID: agm096728083 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ca4Ga2Ir
Alex-ID
agm096728083
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
203.85
ų
Cell a
4.8248
Å
Cell b
4.9478
Å
Cell c
8.5396
Å
α angle
90.00
°
β angle
90.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ga2Ir
Ca
4.00 · 57.1%
Ga
2.00 · 28.6%
Ir
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.3418
eV/atom
Corrected total energy
-25.3206
eV
Raw total energy
-25.3206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

Ca3Ga3Ir2 Ca3(GaIr)2 Ca28Ga11

Computed at

2025-04-10 14:50:28

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: agm096728083).

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 agm096728083
data_agm096728083
_cell_length_a     4.82479
_cell_length_b     4.94781
_cell_length_c     8.53956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.59406
_cell_angle_gamma  90.00000
_cell_volume       203.84645
_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 0.78759 0.50000 0.16469 1.00000
  Ca2 Ca 0.75630 0.00000 0.67078 1.00000
  Ca3 Ca 0.24370 0.00000 0.32922 1.00000
  Ca4 Ca 0.21241 0.50000 0.83531 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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