Navigation

HEAS Data Platform · Materials Science Database

Cr2SnPb

Alexandria ALEX

Alex-ID: agm002820006 · Space group: I-42d (#122)

Basic Information

Formula
Cr2SnPb
Alex-ID
agm002820006
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
178.30
ų
Cell a
7.5535
Å
Cell b
7.5535
Å
Cell c
6.1881
Å
α angle
52.39
°
β angle
52.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2SnPb
Pb
2.00 · 25.0%
Cr
4.00 · 50.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7516
eV/atom
Formation energy
0.7516
eV/atom
Corrected total energy
-47.9029
eV
Raw total energy
-47.9029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
5.4870
Total magnetisation
13.5454
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cr Sn Pb

Computed at

2017-01-17 13:19:31

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: agm002820006).

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 agm002820006
data_agm002820006
_cell_length_a     7.55354
_cell_length_b     7.55354
_cell_length_c     6.18815
_cell_angle_alpha  52.38709
_cell_angle_beta   52.38709
_cell_angle_gamma  90.00000
_cell_volume       178.29558
_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 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.61340 0.12500 0.25000 1.00000
  Cr2 Cr 0.13660 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.38660 0.75000 1.00000
  Cr4 Cr 0.87500 0.86340 0.75000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
Get direct link