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Ca3PdPb5

Alexandria ALEX

Alex-ID: agm072587652 · Space group: P1 (#1)

Basic Information

Formula
Ca3PdPb5
Alex-ID
agm072587652
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.87
ų
Cell a
6.0926
Å
Cell b
6.0991
Å
Cell c
7.5836
Å
α angle
99.44
°
β angle
99.60
°
γ angle
100.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3PdPb5
Ca
3.00 · 33.3%
Pd
1.00 · 11.1%
Pb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.3672
eV/atom
Corrected total energy
-33.0459
eV
Raw total energy
-33.0459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1250
eV
DOS at Fermi level
5.6320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1307_spg1

Decomposition

CaPb3 CaPdPb CaPb

Computed at

2024-09-23 19:40:14.308561

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: agm072587652).

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 agm072587652
data_agm072587652
_cell_length_a     6.09264
_cell_length_b     6.09909
_cell_length_c     7.58358
_cell_angle_alpha  99.43587
_cell_angle_beta   99.60073
_cell_angle_gamma  100.29504
_cell_volume       267.87454
_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 0.56812 0.10567 0.96894 1.00000
  Ca2 Ca 0.40296 0.96977 0.44960 1.00000
  Ca3 Ca 0.98734 0.41264 0.47257 1.00000
  Pd1 Pd 0.10896 0.12083 0.09650 1.00000
  Pb1 Pb 0.09952 0.57008 0.97226 1.00000
  Pb2 Pb 0.46260 0.44991 0.31405 1.00000
  Pb3 Pb 0.55448 0.55252 0.74597 1.00000
  Pb4 Pb 0.97452 0.97724 0.71438 1.00000
  Pb5 Pb 0.84149 0.84135 0.26572 1.00000
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