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CaPuPt

Alexandria ALEX

Alex-ID: agm005677213 · Space group: P-62m (#189)

Basic Information

Formula
CaPuPt
Alex-ID
agm005677213
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
456.52
ų
Cell a
7.4181
Å
Cell b
8.8303
Å
Cell c
8.8303
Å
α angle
65.69
°
β angle
65.16
°
γ angle
65.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPuPt
Ca
6.00 · 33.3%
Pu
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.6171
eV/atom
Corrected total energy
-145.6393
eV
Raw total energy
-145.6393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
39.2033
Total magnetisation
36.1787
μB

Additional Information

Prototype ID

ABC_9012_spg38

Decomposition

Ca2Pu3Pt4 Ca7Pt3 Pu

Computed at

2023-06-17 03:32:15.566318

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: agm005677213).

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 agm005677213
data_agm005677213
_cell_length_a     7.41810
_cell_length_b     8.83027
_cell_length_c     8.83027
_cell_angle_alpha  65.69204
_cell_angle_beta   65.16299
_cell_angle_gamma  65.16299
_cell_volume       456.52443
_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 0.17373 0.03980 0.53980 1.00000
  Ca2 Ca 0.75332 0.96020 0.46020 1.00000
  Ca3 Ca 0.33283 0.75002 0.25002 1.00000
  Ca4 Ca 0.33286 0.24998 0.74998 1.00000
  Ca5 Ca 0.75354 0.46017 0.96017 1.00000
  Ca6 Ca 0.17388 0.53983 0.03983 1.00000
  Pu1 Pu 0.99973 1.00000 0.00000 1.00000
  Pu2 Pu 0.99973 0.50000 0.50000 1.00000
  Pu3 Pu 0.75318 0.37689 0.37686 1.00000
  Pu4 Pu 0.50692 0.62311 0.62314 1.00000
  Pu5 Pu 0.50692 0.12314 0.12311 1.00000
  Pu6 Pu 0.75318 0.87686 0.87689 1.00000
  Pt1 Pt 0.75332 0.25000 0.75000 1.00000
  Pt2 Pt 0.75332 0.75000 0.25000 1.00000
  Pt3 Pt 0.08649 0.16680 0.16679 1.00000
  Pt4 Pt 0.42008 0.83320 0.83321 1.00000
  Pt5 Pt 0.42008 0.33321 0.33320 1.00000
  Pt6 Pt 0.08649 0.66679 0.66680 1.00000
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