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Ca(Zn3Pt2)2

Alexandria ALEX

Alex-ID: agm003661415 · Space group: I-42m (#121)

Basic Information

Formula
Ca(Zn3Pt2)2
Alex-ID
agm003661415
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
210.23
ų
Cell a
6.6757
Å
Cell b
6.6757
Å
Cell c
6.6757
Å
α angle
89.93
°
β angle
120.04
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Zn3Pt2)2
Ca
1.00 · 9.1%
Zn
6.00 · 54.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1546
eV/atom
Formation energy
-0.4184
eV/atom
Corrected total energy
-38.6265
eV
Raw total energy
-38.6264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Zn12Pt7 CaZn3Pt2 ZnPt

Computed at

2022-04-08 10:32:45.825136

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: agm003661415).

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 agm003661415
data_agm003661415
_cell_length_a     6.67572
_cell_length_b     6.67572
_cell_length_c     6.67572
_cell_angle_alpha  89.92564
_cell_angle_beta   120.04294
_cell_angle_gamma  120.04294
_cell_volume       210.23142
_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 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.87791 0.52017 1.00000
  Zn2 Zn 0.00000 0.52017 0.87791 1.00000
  Zn3 Zn 0.64226 0.12209 0.12209 1.00000
  Zn4 Zn 0.50000 0.00000 0.50000 1.00000
  Zn5 Zn 0.35774 0.47983 0.47983 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 1.00000 0.23790 0.60159 1.00000
  Pt2 Pt 0.63630 0.39841 0.39841 1.00000
  Pt3 Pt 1.00000 0.60159 0.23790 1.00000
  Pt4 Pt 0.36370 0.76210 0.76210 1.00000
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