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CaAcP2Pd5

Alexandria ALEX

Alex-ID: agm005172736 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaAcP2Pd5
Alex-ID
agm005172736
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
171.96
ų
Cell a
4.4606
Å
Cell b
4.4606
Å
Cell c
8.6427
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAcP2Pd5
Ca
1.00 · 11.1%
Ac
1.00 · 11.1%
P
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.8305
eV/atom
Corrected total energy
-50.3687
eV
Raw total energy
-50.3687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

CaAc(PPd)2 AcPPd Ca3(P3Pd10)2 Ca2PPd6

Computed at

2023-01-17 20:26:47.647412

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: agm005172736).

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 agm005172736
data_agm005172736
_cell_length_a     4.46057
_cell_length_b     4.46057
_cell_length_c     8.64270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.96101
_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 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.18568 1.00000
  P2 P 0.50000 0.50000 0.81432 1.00000
  Pd1 Pd 0.00000 0.50000 0.27642 1.00000
  Pd2 Pd 0.50000 0.00000 0.27642 1.00000
  Pd3 Pd 0.00000 0.50000 0.72358 1.00000
  Pd4 Pd 0.50000 0.00000 0.72358 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
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