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Ca5Ag2Pb

Alexandria ALEX

Alex-ID: agm005924439 · Space group: I4/mcm (#140)

Basic Information

Formula
Ca5Ag2Pb
Alex-ID
agm005924439
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
491.68
ų
Cell a
8.1257
Å
Cell b
8.1257
Å
Cell c
9.4056
Å
α angle
115.59
°
β angle
115.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Ag2Pb
Ca
10.00 · 62.5%
Ag
4.00 · 25.0%
Pb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.3827
eV/atom
Corrected total energy
-44.9660
eV
Raw total energy
-44.9660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Ca3Ag2 Ca2Pb

Computed at

2023-08-21 17:50:47

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: agm005924439).

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 agm005924439
data_agm005924439
_cell_length_a     8.12566
_cell_length_b     8.12566
_cell_length_c     9.40563
_cell_angle_alpha  115.59183
_cell_angle_beta   115.59183
_cell_angle_gamma  90.00000
_cell_volume       491.67501
_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 0.52538 0.68721 0.71259 1.00000
  Ca2 Ca 0.81279 0.97462 0.28741 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Ca5 Ca 0.18721 0.02538 0.71259 1.00000
  Ca6 Ca 0.68721 0.18721 0.71259 1.00000
  Ca7 Ca 0.02538 0.52538 0.71259 1.00000
  Ca8 Ca 0.31279 0.81279 0.28741 1.00000
  Ca9 Ca 0.97462 0.47462 0.28741 1.00000
  Ca10 Ca 0.47462 0.31279 0.28741 1.00000
  Ag1 Ag 0.12428 0.37572 0.00000 1.00000
  Ag2 Ag 0.62428 0.12428 1.00000 1.00000
  Ag3 Ag 0.37572 0.87572 0.00000 1.00000
  Ag4 Ag 0.87572 0.62428 1.00000 1.00000
  Pb1 Pb 0.75000 0.75000 0.50000 1.00000
  Pb2 Pb 0.25000 0.25000 0.50000 1.00000
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