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Ca2Pa2Pt15

Alexandria ALEX

Alex-ID: agm003300933 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Pa2Pt15
Alex-ID
agm003300933
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
353.84
ų
Cell a
7.1392
Å
Cell b
7.1392
Å
Cell c
7.1392
Å
α angle
81.87
°
β angle
81.87
°
γ angle
81.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pa2Pt15
Ca
2.00 · 10.5%
Pa
2.00 · 10.5%
Pt
15.00 · 78.9%

Energy & Stability

Energy above hull
0.1972
eV/atom
Formation energy
-0.5688
eV/atom
Corrected total energy
-125.1294
eV
Raw total energy
-125.1293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.9277
Total magnetisation
0.4807
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

CaPt5 PaPt5 CaPaPt6

Computed at

2022-01-17 22:06:44.922792

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: agm003300933).

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 agm003300933
data_agm003300933
_cell_length_a     7.13916
_cell_length_b     7.13916
_cell_length_c     7.13916
_cell_angle_alpha  81.86799
_cell_angle_beta   81.86799
_cell_angle_gamma  81.86799
_cell_volume       353.83659
_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 0.36356 0.36356 0.36356 1.00000
  Ca2 Ca 0.63644 0.63644 0.63644 1.00000
  Pa1 Pa 0.10423 0.10423 0.10423 1.00000
  Pa2 Pa 0.89577 0.89577 0.89577 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.69274 0.30726 1.00000
  Pt5 Pt 0.69274 0.30726 0.00000 1.00000
  Pt6 Pt 0.30726 0.00000 0.69274 1.00000
  Pt7 Pt 0.30726 0.69274 0.00000 1.00000
  Pt8 Pt 0.69274 0.00000 0.30726 1.00000
  Pt9 Pt 0.00000 0.30726 0.69274 1.00000
  Pt10 Pt 0.15543 0.65435 0.65435 1.00000
  Pt11 Pt 0.65435 0.65435 0.15543 1.00000
  Pt12 Pt 0.65435 0.15543 0.65435 1.00000
  Pt13 Pt 0.84457 0.34565 0.34565 1.00000
  Pt14 Pt 0.34565 0.34565 0.84457 1.00000
  Pt15 Pt 0.34565 0.84457 0.34565 1.00000
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