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Ca7Pt3

Alexandria ALEX

Alex-ID: agm007805770 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ca7Pt3
Alex-ID
agm007805770
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
575.48
ų
Cell a
10.1209
Å
Cell b
10.1209
Å
Cell c
6.4872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7Pt3
Ca
14.00 · 70.0%
Pt
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.6972
eV/atom
Corrected total energy
-78.5015
eV
Raw total energy
-78.5015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_71_spg36

Decomposition

Ca7Pt3

Computed at

2024-05-11 00:02:57.277431

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: agm007805770).

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 agm007805770
data_agm007805770
_cell_length_a     10.12091
_cell_length_b     10.12091
_cell_length_c     6.48721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       575.47658
_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 0.46001 0.53999 0.29887 1.00000
  Ca2 Ca 0.07997 0.53999 0.29887 1.00000
  Ca3 Ca 0.92003 0.46001 0.79887 1.00000
  Ca4 Ca 0.25141 0.12570 0.49393 1.00000
  Ca5 Ca 0.53999 0.07997 0.79887 1.00000
  Ca6 Ca 0.74859 0.87430 0.99393 1.00000
  Ca7 Ca 0.66667 0.33333 0.26908 1.00000
  Ca8 Ca 0.12570 0.87430 0.99393 1.00000
  Ca9 Ca 0.46001 0.92003 0.29887 1.00000
  Ca10 Ca 0.53999 0.46001 0.79887 1.00000
  Ca11 Ca 0.87430 0.12570 0.49393 1.00000
  Ca12 Ca 0.12570 0.25141 0.99393 1.00000
  Ca13 Ca 0.87430 0.74859 0.49393 1.00000
  Ca14 Ca 0.33333 0.66667 0.76908 1.00000
  Pt1 Pt 0.81219 0.62438 0.06483 1.00000
  Pt2 Pt 0.81219 0.18781 0.06483 1.00000
  Pt3 Pt 0.62438 0.81219 0.56483 1.00000
  Pt4 Pt 0.37562 0.18781 0.06483 1.00000
  Pt5 Pt 0.18781 0.37562 0.56483 1.00000
  Pt6 Pt 0.18781 0.81219 0.56483 1.00000
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