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Ca2Ag2Pd5Pb

Alexandria ALEX

Alex-ID: agm005139879 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2Ag2Pd5Pb
Alex-ID
agm005139879
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
393.61
ų
Cell a
4.1249
Å
Cell b
9.7685
Å
Cell c
9.7685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ag2Pd5Pb
Ca
4.00 · 20.0%
Ag
4.00 · 20.0%
Pd
10.00 · 50.0%
Pb
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.4181
eV/atom
Corrected total energy
-87.1198
eV
Raw total energy
-87.1197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

CaPd3Pb2 Pd3Pb CaPd2 Ag

Computed at

2022-07-14 16:41:59.826632

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: agm005139879).

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 agm005139879
data_agm005139879
_cell_length_a     4.12488
_cell_length_b     9.76853
_cell_length_c     9.76853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.61343
_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 0.67138 0.17138 1.00000
  Ca2 Ca 0.00000 0.32862 0.82862 1.00000
  Ca3 Ca 0.00000 0.17138 0.32862 1.00000
  Ca4 Ca 0.00000 0.82862 0.67138 1.00000
  Ag1 Ag 0.00000 0.12654 0.62654 1.00000
  Ag2 Ag 0.00000 0.87346 0.37346 1.00000
  Ag3 Ag 0.00000 0.62654 0.87346 1.00000
  Ag4 Ag 0.00000 0.37346 0.12654 1.00000
  Pd1 Pd 0.50000 0.20209 0.06376 1.00000
  Pd2 Pd 0.50000 0.79791 0.93624 1.00000
  Pd3 Pd 0.50000 0.06376 0.79791 1.00000
  Pd4 Pd 0.50000 0.70209 0.43624 1.00000
  Pd5 Pd 0.50000 0.93624 0.20209 1.00000
  Pd6 Pd 0.50000 0.29791 0.56376 1.00000
  Pd7 Pd 0.50000 0.56376 0.70209 1.00000
  Pd8 Pd 0.50000 0.43624 0.29791 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.50000 1.00000
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