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CrInPbCl6

Alexandria ALEX

Alex-ID: agm005100330 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CrInPbCl6
Alex-ID
agm005100330
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
279.94
ų
Cell a
6.9993
Å
Cell b
6.9992
Å
Cell c
6.5985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrInPbCl6
Cr
1.00 · 11.1%
In
1.00 · 11.1%
Pb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-1.4459
eV/atom
Corrected total energy
-36.6374
eV
Raw total energy
-36.6374
eV

Electronic Structure

Indirect band gap
1.2946
eV
Direct band gap
1.3755
eV
DOS at Fermi level
-0.0014
Total magnetisation
2.9999
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cr2(InCl3)3 CrCl3 PbCl2

Computed at

2022-08-12 11:48:48.094098

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: agm005100330).

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 agm005100330
data_agm005100330
_cell_length_a     6.99926
_cell_length_b     6.99922
_cell_length_c     6.59846
_cell_angle_alpha  90.00093
_cell_angle_beta   89.99857
_cell_angle_gamma  59.99652
_cell_volume       279.93636
_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 0.33329 0.33330 0.50000 1.00000
  In1 In 0.99998 0.00001 0.99999 1.00000
  Pb1 Pb 0.66663 0.66667 0.49997 1.00000
  Cl1 Cl 0.05635 0.33738 0.28780 1.00000
  Cl2 Cl 0.33736 0.05638 0.71218 1.00000
  Cl3 Cl 0.60622 0.33739 0.71217 1.00000
  Cl4 Cl 0.05634 0.60628 0.71216 1.00000
  Cl5 Cl 0.33734 0.60626 0.28781 1.00000
  Cl6 Cl 0.60624 0.05639 0.28784 1.00000
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