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HEAS Data Platform · Materials Science Database

CrSbPbO5

Alexandria ALEX

Alex-ID: agm018922696 · Space group: P-1 (#2)

Basic Information

Formula
CrSbPbO5
Alex-ID
agm018922696
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
239.75
ų
Cell a
5.3214
Å
Cell b
7.1674
Å
Cell c
7.1660
Å
α angle
110.27
°
β angle
94.57
°
γ angle
107.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSbPbO5
Cr
2.00 · 12.5%
Sb
2.00 · 12.5%
Pb
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.9961
eV/atom
Corrected total energy
-116.4273
eV
Raw total energy
-105.3784
eV

Electronic Structure

Indirect band gap
2.2655
eV
Direct band gap
2.2655
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9930
μB

Additional Information

Prototype ID

ABCD5_502_spg2

Decomposition

CrSb3Pb4O13 Sb2PbO6 Cr2O3

Computed at

2024-12-04 04:33:51

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: agm018922696).

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 agm018922696
data_agm018922696
_cell_length_a     5.32136
_cell_length_b     7.16743
_cell_length_c     7.16600
_cell_angle_alpha  110.26501
_cell_angle_beta   94.56871
_cell_angle_gamma  107.24538
_cell_volume       239.74527
_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 0.79872 0.09586 0.10233 1.00000
  Cr2 Cr 0.20128 0.90414 0.89767 1.00000
  Sb1 Sb 0.59864 0.70139 0.70342 1.00000
  Sb2 Sb 0.40136 0.29861 0.29658 1.00000
  Pb1 Pb 0.04662 0.72539 0.30395 1.00000
  Pb2 Pb 0.95338 0.27461 0.69605 1.00000
  O1 O 0.59109 0.39584 0.59244 1.00000
  O2 O 0.25851 0.62336 0.80239 1.00000
  O3 O 0.84275 0.80216 0.97811 1.00000
  O4 O 0.43953 0.00792 0.18326 1.00000
  O5 O 0.40891 0.60416 0.40756 1.00000
  O6 O 0.56047 0.99208 0.81674 1.00000
  O7 O 0.04795 0.17010 0.36572 1.00000
  O8 O 0.95205 0.82990 0.63428 1.00000
  O9 O 0.74149 0.37664 0.19761 1.00000
  O10 O 0.15725 0.19784 0.02189 1.00000
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