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CaAl4Ir2Rh

Alexandria ALEX

Alex-ID: agm004806069 · Space group: R-3m (#166)

Basic Information

Formula
CaAl4Ir2Rh
Alex-ID
agm004806069
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
135.63
ų
Cell a
4.2350
Å
Cell b
4.2350
Å
Cell c
9.0681
Å
α angle
76.50
°
β angle
76.50
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl4Ir2Rh
Ca
1.00 · 12.5%
Al
4.00 · 50.0%
Ir
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.8049
eV/atom
Corrected total energy
-48.4968
eV
Raw total energy
-48.4968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Al2IrRh CaAl2Ir

Computed at

2022-07-12 07:47:56.803751

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: agm004806069).

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 agm004806069
data_agm004806069
_cell_length_a     4.23495
_cell_length_b     4.23495
_cell_length_c     9.06808
_cell_angle_alpha  76.49627
_cell_angle_beta   76.49627
_cell_angle_gamma  60.00000
_cell_volume       135.62913
_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 0.00000 0.00000 1.00000
  Al1 Al 0.40580 0.40580 0.78259 1.00000
  Al2 Al 0.86741 0.86741 0.39777 1.00000
  Al3 Al 0.13259 0.13259 0.60223 1.00000
  Al4 Al 0.59420 0.59420 0.21741 1.00000
  Ir1 Ir 0.76376 0.76376 0.70871 1.00000
  Ir2 Ir 0.23624 0.23624 0.29129 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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