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Ca2Zn6Ir

Alexandria ALEX

Alex-ID: agm005753052 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca2Zn6Ir
Alex-ID
agm005753052
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
165.53
ų
Cell a
5.7005
Å
Cell b
5.7014
Å
Cell c
5.8808
Å
α angle
90.02
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn6Ir
Ca
2.00 · 22.2%
Zn
6.00 · 66.7%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.3053
eV/atom
Corrected total energy
-23.2817
eV
Raw total energy
-23.2817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Ca3Zn11 Zn41Ir8 Ca2Zn3Ir

Computed at

2023-07-06 13:24:47.664186

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: agm005753052).

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 agm005753052
data_agm005753052
_cell_length_a     5.70053
_cell_length_b     5.70142
_cell_length_c     5.88082
_cell_angle_alpha  90.02168
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99486
_cell_volume       165.53471
_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 0.66672 0.33344 0.14187 1.00000
  Ca2 Ca 0.33328 0.66656 0.85813 1.00000
  Zn1 Zn 0.82487 0.17500 0.67017 1.00000
  Zn2 Zn 0.82495 0.64989 0.66996 1.00000
  Zn3 Zn 0.35013 0.17500 0.67017 1.00000
  Zn4 Zn 0.17513 0.82500 0.32983 1.00000
  Zn5 Zn 0.17505 0.35011 0.33004 1.00000
  Zn6 Zn 0.64987 0.82500 0.32983 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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