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Ca2ZnP3Pt7

Alexandria ALEX

Alex-ID: agm020041200 · Space group: I-4m2 (#119)

Basic Information

Formula
Ca2ZnP3Pt7
Alex-ID
agm020041200
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
221.42
ų
Cell a
13.7460
Å
Cell b
13.7460
Å
Cell c
13.7460
Å
α angle
163.02
°
β angle
163.02
°
γ angle
24.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZnP3Pt7
Ca
2.00 · 15.4%
Zn
1.00 · 7.7%
P
3.00 · 23.1%
Pt
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8465
eV/atom
Corrected total energy
-74.8009
eV
Raw total energy
-74.8009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

Ca2ZnP3Pt7

Computed at

2025-03-07 06:26:07

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: agm020041200).

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 agm020041200
data_agm020041200
_cell_length_a     13.74599
_cell_length_b     13.74599
_cell_length_c     13.74599
_cell_angle_alpha  163.02172
_cell_angle_beta   163.02172
_cell_angle_gamma  24.10044
_cell_volume       221.41797
_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 0.33482 0.33482 0.00000 1.00000
  Ca2 Ca 0.66518 0.66518 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  P1 P 0.12220 0.12220 0.00000 1.00000
  P2 P 0.87780 0.87780 0.00000 1.00000
  P3 P 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.07293 0.57293 0.50000 1.00000
  Pt2 Pt 0.57452 0.07452 0.50000 1.00000
  Pt3 Pt 0.92548 0.42548 0.50000 1.00000
  Pt4 Pt 0.42707 0.92707 0.50000 1.00000
  Pt5 Pt 0.20771 0.20771 0.00000 1.00000
  Pt6 Pt 0.79229 0.79229 0.00000 1.00000
  Pt7 Pt 0.00000 0.00000 0.00000 1.00000
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