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Ca5ZnIn4

Alexandria ALEX

Alex-ID: agm006117947 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ca5ZnIn4
Alex-ID
agm006117947
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
279.72
ų
Cell a
3.8313
Å
Cell b
3.8313
Å
Cell c
19.0553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5ZnIn4
Ca
5.00 · 50.0%
Zn
1.00 · 10.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.4089
eV/atom
Corrected total energy
-26.4556
eV
Raw total energy
-26.4556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Ca3ZnIn2 CaIn

Computed at

2023-10-10 18:37:01

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: agm006117947).

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 agm006117947
data_agm006117947
_cell_length_a     3.83134
_cell_length_b     3.83134
_cell_length_c     19.05530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.71611
_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 0.50000 0.50000 0.09310 1.00000
  Ca2 Ca 0.50000 0.50000 0.29674 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ca4 Ca 0.50000 0.50000 0.70326 1.00000
  Ca5 Ca 0.50000 0.50000 0.90690 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.19519 1.00000
  In2 In 0.00000 0.00000 0.39840 1.00000
  In3 In 0.00000 0.00000 0.60160 1.00000
  In4 In 0.00000 0.00000 0.80481 1.00000
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