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CaPPt

Alexandria ALEX

Alex-ID: agm005509871 · Space group: P2_1/c (#14)

Basic Information

Formula
CaPPt
Alex-ID
agm005509871
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
254.53
ų
Cell a
5.7874
Å
Cell b
6.5721
Å
Cell c
7.9328
Å
α angle
57.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPPt
P
4.00 · 33.3%
Ca
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1570
eV/atom
Formation energy
-0.9747
eV/atom
Corrected total energy
-65.6962
eV
Raw total energy
-65.6962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
2.4316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9553_spg4

Decomposition

CaPPt

Computed at

2023-04-25 09:39:31

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: agm005509871).

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 agm005509871
data_agm005509871
_cell_length_a     5.78738
_cell_length_b     6.57214
_cell_length_c     7.93279
_cell_angle_alpha  57.51815
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.52558
_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
  P1 P 0.08375 0.19840 0.30974 1.00000
  P2 P 0.58375 0.80160 0.19026 1.00000
  P3 P 0.91625 0.80160 0.69026 1.00000
  P4 P 0.41625 0.19840 0.80974 1.00000
  Ca1 Ca 0.13535 0.71254 0.08062 1.00000
  Ca2 Ca 0.63535 0.28746 0.41938 1.00000
  Ca3 Ca 0.86465 0.28746 0.91938 1.00000
  Ca4 Ca 0.36465 0.71254 0.58062 1.00000
  Pt1 Pt 0.84701 0.85860 0.37545 1.00000
  Pt2 Pt 0.34701 0.14140 0.12455 1.00000
  Pt3 Pt 0.15299 0.14140 0.62455 1.00000
  Pt4 Pt 0.65299 0.85860 0.87545 1.00000
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