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Ca(Zn4Pt)2

Alexandria ALEX

Alex-ID: agm003520439 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca(Zn4Pt)2
Alex-ID
agm003520439
Elements
3
Sites
11
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
245.63
ų
Cell a
5.2278
Å
Cell b
5.2278
Å
Cell c
8.9877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Zn4Pt)2
Ca
1.00 · 9.1%
Zn
8.00 · 72.7%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3778
eV/atom
Formation energy
-0.0145
eV/atom
Corrected total energy
-24.5631
eV
Raw total energy
-24.5631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
3.6345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_275_spg123

Decomposition

Ca(Zn2Pt)2 CaZn11 Zn11Pt2

Computed at

2022-03-13 20:19:09.952057

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: agm003520439).

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 agm003520439
data_agm003520439
_cell_length_a     5.22782
_cell_length_b     5.22782
_cell_length_c     8.98766
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.63323
_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 0.50000 1.00000
  Zn1 Zn 0.75032 0.75032 0.20288 1.00000
  Zn2 Zn 0.75032 0.24968 0.79712 1.00000
  Zn3 Zn 0.75032 0.75032 0.79712 1.00000
  Zn4 Zn 0.75032 0.24968 0.20288 1.00000
  Zn5 Zn 0.24968 0.75032 0.20288 1.00000
  Zn6 Zn 0.24968 0.75032 0.79712 1.00000
  Zn7 Zn 0.24968 0.24968 0.20288 1.00000
  Zn8 Zn 0.24968 0.24968 0.79712 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
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