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Ca5Zn5Ir2

Alexandria ALEX

Alex-ID: agm005652154 · Space group: C2/m (#12)

Basic Information

Formula
Ca5Zn5Ir2
Alex-ID
agm005652154
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.26
ų
Cell a
4.2367
Å
Cell b
8.0858
Å
Cell c
8.9143
Å
α angle
85.95
°
β angle
76.25
°
γ angle
74.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Zn5Ir2
Ca
5.00 · 41.7%
Zn
5.00 · 41.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.3101
eV/atom
Corrected total energy
-37.8440
eV
Raw total energy
-37.8440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
5.7900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Ca3Zn2Ir Ca2Zn3Ir

Computed at

2023-06-18 21:23:25.066595

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: agm005652154).

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 agm005652154
data_agm005652154
_cell_length_a     4.23670
_cell_length_b     8.08584
_cell_length_c     8.91431
_cell_angle_alpha  85.95220
_cell_angle_beta   76.25301
_cell_angle_gamma  74.81225
_cell_volume       286.26017
_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 0.50000 0.50000 1.00000
  Ca2 Ca 0.70340 0.67286 0.92033 1.00000
  Ca3 Ca 0.37986 0.91931 0.32097 1.00000
  Ca4 Ca 0.62014 0.08069 0.67903 1.00000
  Ca5 Ca 0.29660 0.32714 0.07967 1.00000
  Zn1 Zn 0.71474 0.23405 0.33648 1.00000
  Zn2 Zn 0.93860 0.29962 0.82317 1.00000
  Zn3 Zn 0.06140 0.70038 0.17683 1.00000
  Zn4 Zn 0.28526 0.76595 0.66352 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.39248 0.46096 0.75408 1.00000
  Ir2 Ir 0.60752 0.53904 0.24592 1.00000
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