Navigation

HEAS Data Platform · Materials Science Database

Ca2Ga5IrRh2

Alexandria ALEX

Alex-ID: agm005140837 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2Ga5IrRh2
Alex-ID
agm005140837
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
359.26
ų
Cell a
3.5940
Å
Cell b
9.9981
Å
Cell c
9.9981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ga5IrRh2
Ca
4.00 · 20.0%
Ga
10.00 · 50.0%
Ir
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1872
eV/atom
Formation energy
-0.4657
eV/atom
Corrected total energy
-94.7439
eV
Raw total energy
-94.7439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0624
eV
DOS at Fermi level
7.8630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ca2Ga5Rh3 CaGa2Ir GaRh

Computed at

2022-07-14 16:32:15.152339

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: agm005140837).

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 agm005140837
data_agm005140837
_cell_length_a     3.59395
_cell_length_b     9.99813
_cell_length_c     9.99813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.26073
_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 0.00000 0.68083 0.18083 1.00000
  Ca2 Ca 0.00000 0.31917 0.81917 1.00000
  Ca3 Ca 0.00000 0.18083 0.31917 1.00000
  Ca4 Ca 0.00000 0.81917 0.68083 1.00000
  Ga1 Ga 0.50000 0.19023 0.05499 1.00000
  Ga2 Ga 0.50000 0.80977 0.94501 1.00000
  Ga3 Ga 0.50000 0.05499 0.80977 1.00000
  Ga4 Ga 0.50000 0.69023 0.44501 1.00000
  Ga5 Ga 0.50000 0.94501 0.19023 1.00000
  Ga6 Ga 0.50000 0.30977 0.55499 1.00000
  Ga7 Ga 0.50000 0.55499 0.69023 1.00000
  Ga8 Ga 0.50000 0.44501 0.30977 1.00000
  Ga9 Ga 0.50000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.12026 0.62026 1.00000
  Rh2 Rh 0.00000 0.87974 0.37974 1.00000
  Rh3 Rh 0.00000 0.62026 0.87974 1.00000
  Rh4 Rh 0.00000 0.37974 0.12026 1.00000
Get direct link