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Ca2Zr2Ir3

Alexandria ALEX

Alex-ID: agm009963263 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Zr2Ir3
Alex-ID
agm009963263
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
152.17
ų
Cell a
8.5877
Å
Cell b
8.5877
Å
Cell c
8.5877
Å
α angle
31.35
°
β angle
31.35
°
γ angle
31.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zr2Ir3
Ca
2.00 · 28.6%
Zr
2.00 · 28.6%
Ir
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.6242
eV/atom
Corrected total energy
-52.0528
eV
Raw total energy
-52.0528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

Ca2ZrIr3 Ca3Ir ZrIr

Computed at

2025-06-09 06:35:35

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: agm009963263).

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 agm009963263
data_agm009963263
_cell_length_a     8.58770
_cell_length_b     8.58770
_cell_length_c     8.58770
_cell_angle_alpha  31.35156
_cell_angle_beta   31.35156
_cell_angle_gamma  31.35156
_cell_volume       152.17168
_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 0.12640 0.12640 0.12640 1.00000
  Ca2 Ca 0.87360 0.87360 0.87360 1.00000
  Zr1 Zr 0.37537 0.37537 0.37537 1.00000
  Zr2 Zr 0.62463 0.62463 0.62463 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.26411 0.26411 0.26411 1.00000
  Ir3 Ir 0.73589 0.73589 0.73589 1.00000
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