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CaInPb5

Alexandria ALEX

Alex-ID: agm005752438 · Space group: C2/c (#15)

Basic Information

Formula
CaInPb5
Alex-ID
agm005752438
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
441.52
ų
Cell a
6.6503
Å
Cell b
9.3608
Å
Cell c
8.6023
Å
α angle
122.96
°
β angle
98.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaInPb5
Ca
2.00 · 14.3%
In
2.00 · 14.3%
Pb
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-0.0751
eV/atom
Corrected total energy
-47.6787
eV
Raw total energy
-47.6787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0557
eV
DOS at Fermi level
7.9351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_383_spg15

Decomposition

CaPb3 Pb In

Computed at

2023-07-13 21:30:25.233410

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: agm005752438).

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 agm005752438
data_agm005752438
_cell_length_a     6.65029
_cell_length_b     9.36082
_cell_length_c     8.60234
_cell_angle_alpha  122.96222
_cell_angle_beta   98.95317
_cell_angle_gamma  90.00001
_cell_volume       441.51556
_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 0.75000 0.27938 0.50000 1.00000
  Ca2 Ca 0.25000 0.72062 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.53778 0.77225 0.88754 1.00000
  Pb2 Pb 0.34266 0.93973 0.28853 1.00000
  Pb3 Pb 0.03778 0.61529 0.88754 1.00000
  Pb4 Pb 0.75000 0.65004 0.50000 1.00000
  Pb5 Pb 0.15734 0.15119 0.71147 1.00000
  Pb6 Pb 0.84266 0.84881 0.28853 1.00000
  Pb7 Pb 0.25000 0.34996 0.50000 1.00000
  Pb8 Pb 0.96222 0.38471 0.11246 1.00000
  Pb9 Pb 0.65734 0.06027 0.71147 1.00000
  Pb10 Pb 0.46222 0.22775 0.11246 1.00000
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