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CaPPd

Alexandria ALEX

Alex-ID: agm070168529 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CaPPd
Alex-ID
agm070168529
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
243.03
ų
Cell a
4.0816
Å
Cell b
4.0816
Å
Cell c
16.8450
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPPd
Ca
4.00 · 33.3%
P
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.0054
eV/atom
Corrected total energy
-62.4843
eV
Raw total energy
-62.4843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
7.1609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_28_spg194

Decomposition

CaPPd

Computed at

2024-08-04 17:18:45.354441

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: agm070168529).

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 agm070168529
data_agm070168529
_cell_length_a     4.08161
_cell_length_b     4.08161
_cell_length_c     16.84496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       243.03241
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.75000 1.00000
  Ca4 Ca 0.00000 0.00000 0.25000 1.00000
  P1 P 0.66667 0.33333 0.12354 1.00000
  P2 P 0.33333 0.66667 0.62354 1.00000
  P3 P 0.33333 0.66667 0.87646 1.00000
  P4 P 0.66667 0.33333 0.37646 1.00000
  Pd1 Pd 0.66667 0.33333 0.62607 1.00000
  Pd2 Pd 0.33333 0.66667 0.12607 1.00000
  Pd3 Pd 0.33333 0.66667 0.37393 1.00000
  Pd4 Pd 0.66667 0.33333 0.87393 1.00000
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