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Ca2Fe2Pb

Alexandria ALEX

Alex-ID: agm002259752 · Space group: C2/c (#15)

Basic Information

Formula
Ca2Fe2Pb
Alex-ID
agm002259752
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
233.72
ų
Cell a
5.9394
Å
Cell b
5.7908
Å
Cell c
8.1283
Å
α angle
101.38
°
β angle
90.01
°
γ angle
120.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Fe2Pb
Pb
2.00 · 20.0%
Ca
4.00 · 40.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4865
eV/atom
Formation energy
0.1529
eV/atom
Corrected total energy
-47.7463
eV
Raw total energy
-47.7463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
12.0542
Total magnetisation
8.4905
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

Ca2Pb Fe

Computed at

2018-10-06 07:21:15

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: agm002259752).

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 agm002259752
data_agm002259752
_cell_length_a     5.93938
_cell_length_b     5.79078
_cell_length_c     8.12830
_cell_angle_alpha  101.38090
_cell_angle_beta   90.00545
_cell_angle_gamma  120.79421
_cell_volume       233.72156
_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
  Pb1 Pb 0.86281 0.00002 0.25009 1.00000
  Pb2 Pb 0.13719 0.99998 0.74991 1.00000
  Ca1 Ca 0.21406 0.70574 0.35449 1.00000
  Ca2 Ca 0.50810 0.29440 0.14565 1.00000
  Ca3 Ca 0.78594 0.29426 0.64551 1.00000
  Ca4 Ca 0.49190 0.70560 0.85435 1.00000
  Fe1 Fe 0.00553 0.69025 0.00373 1.00000
  Fe2 Fe 0.31533 0.30981 0.49618 1.00000
  Fe3 Fe 0.99447 0.30975 0.99627 1.00000
  Fe4 Fe 0.68467 0.69019 0.50382 1.00000
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