Navigation

HEAS Data Platform · Materials Science Database

Cr4Pb3

Alexandria ALEX

Alex-ID: agm005487601 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr4Pb3
Alex-ID
agm005487601
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
143.09
ų
Cell a
13.7447
Å
Cell b
13.7447
Å
Cell c
13.7447
Å
α angle
166.42
°
β angle
166.42
°
γ angle
19.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Pb3
Cr
4.00 · 57.1%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.4350
eV/atom
Formation energy
0.4350
eV/atom
Corrected total energy
-46.5737
eV
Raw total energy
-46.5737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9815
Total magnetisation
-0.2437
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Pb Cr

Computed at

2023-03-18 00:57:21.071484

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: agm005487601).

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 agm005487601
data_agm005487601
_cell_length_a     13.74469
_cell_length_b     13.74469
_cell_length_c     13.74469
_cell_angle_alpha  166.42234
_cell_angle_beta   166.42234
_cell_angle_gamma  19.24718
_cell_volume       143.09385
_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
  Cr1 Cr 0.88545 0.88545 0.00000 1.00000
  Cr2 Cr 0.11455 0.11455 0.00000 1.00000
  Cr3 Cr 0.57499 0.57499 0.00000 1.00000
  Cr4 Cr 0.42501 0.42501 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.69079 0.69079 0.00000 1.00000
  Pb3 Pb 0.30921 0.30921 0.00000 1.00000
Get direct link