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Ca2Zn6Pt

Alexandria ALEX

Alex-ID: agm005751756 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca2Zn6Pt
Alex-ID
agm005751756
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
167.42
ų
Cell a
5.6865
Å
Cell b
5.7240
Å
Cell c
5.9267
Å
α angle
90.44
°
β angle
90.00
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn6Pt
Ca
2.00 · 22.2%
Zn
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.3845
eV/atom
Corrected total energy
-21.2219
eV
Raw total energy
-21.2219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
3.3617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Ca2Zn17 CaZn2Pt Ca3Zn11

Computed at

2023-07-06 13:21:59.758648

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: agm005751756).

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 agm005751756
data_agm005751756
_cell_length_a     5.68647
_cell_length_b     5.72395
_cell_length_c     5.92668
_cell_angle_alpha  90.43783
_cell_angle_beta   90.00000
_cell_angle_gamma  119.78360
_cell_volume       167.41987
_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 0.66649 0.33297 0.14170 1.00000
  Ca2 Ca 0.33351 0.66703 0.85830 1.00000
  Zn1 Zn 0.82398 0.17524 0.66612 1.00000
  Zn2 Zn 0.82256 0.64513 0.66392 1.00000
  Zn3 Zn 0.35126 0.17524 0.66612 1.00000
  Zn4 Zn 0.17602 0.82476 0.33388 1.00000
  Zn5 Zn 0.17744 0.35487 0.33608 1.00000
  Zn6 Zn 0.64874 0.82476 0.33388 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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