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Ca3ZnIr3

Alexandria ALEX

Alex-ID: agm005986211 · Space group: Cmcm (#63)

Basic Information

Formula
Ca3ZnIr3
Alex-ID
agm005986211
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
306.02
ų
Cell a
4.3850
Å
Cell b
5.6678
Å
Cell c
13.3526
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3ZnIr3
Ca
6.00 · 42.9%
Zn
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.4273
eV/atom
Corrected total energy
-73.7164
eV
Raw total energy
-73.7164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_621_spg63

Decomposition

Ca2ZnIr2 Ca3Ir CaIr2

Computed at

2023-08-04 18:28:58.439082

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: agm005986211).

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 agm005986211
data_agm005986211
_cell_length_a     4.38504
_cell_length_b     5.66777
_cell_length_c     13.35265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.75800
_cell_volume       306.02218
_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 0.22204 0.44407 0.89306 1.00000
  Ca2 Ca 0.77796 0.55593 0.10694 1.00000
  Ca3 Ca 0.22204 0.44407 0.60694 1.00000
  Ca4 Ca 0.77796 0.55593 0.39306 1.00000
  Ca5 Ca 0.51109 0.02219 0.75000 1.00000
  Ca6 Ca 0.48891 0.97781 0.25000 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.93324 0.86647 0.91260 1.00000
  Ir2 Ir 0.06676 0.13353 0.08740 1.00000
  Ir3 Ir 0.93324 0.86647 0.58740 1.00000
  Ir4 Ir 0.06676 0.13353 0.41260 1.00000
  Ir5 Ir 0.81653 0.63306 0.75000 1.00000
  Ir6 Ir 0.18347 0.36694 0.25000 1.00000
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