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FePb2(SO4)3

Alexandria ALEX

Alex-ID: agm031678752 · Space group: P1 (#1)

Basic Information

Formula
FePb2(SO4)3
Alex-ID
agm031678752
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
277.42
ų
Cell a
6.4690
Å
Cell b
6.6159
Å
Cell c
6.7128
Å
α angle
83.23
°
β angle
82.90
°
γ angle
77.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePb2(SO4)3
Fe
1.00 · 5.6%
Pb
2.00 · 11.1%
S
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-2.0003
eV/atom
Corrected total energy
-123.7655
eV
Raw total energy
-110.6147
eV

Electronic Structure

Indirect band gap
3.6275
eV
Direct band gap
3.6961
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3D12_555_spg5

Decomposition

FeSO4 PbSO4

Computed at

2025-01-23 00:36:24

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: agm031678752).

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 agm031678752
data_agm031678752
_cell_length_a     6.46896
_cell_length_b     6.61588
_cell_length_c     6.71281
_cell_angle_alpha  83.22514
_cell_angle_beta   82.90268
_cell_angle_gamma  77.82068
_cell_volume       277.42204
_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
  Fe1 Fe 0.48498 0.53852 0.00306 1.00000
  Pb1 Pb 0.66727 0.99200 0.30852 1.00000
  Pb2 Pb 0.95758 0.33404 0.63743 1.00000
  S1 S 0.97705 0.48603 0.14135 1.00000
  S2 S 0.48997 0.05207 0.85880 1.00000
  S3 S 0.39539 0.60253 0.50411 1.00000
  O1 O 0.16038 0.56231 0.02965 1.00000
  O2 O 0.65906 0.04247 0.68549 1.00000
  O3 O 0.52390 0.20745 0.99414 1.00000
  O4 O 0.17734 0.58359 0.58955 1.00000
  O5 O 0.27617 0.10511 0.79155 1.00000
  O6 O 0.54346 0.54330 0.66706 1.00000
  O7 O 0.82943 0.47134 0.98763 1.00000
  O8 O 0.38524 0.82536 0.42680 1.00000
  O9 O 0.52084 0.85125 0.99172 1.00000
  O10 O 0.03631 0.27892 0.25512 1.00000
  O11 O 0.86461 0.63495 0.28947 1.00000
  O12 O 0.47503 0.46477 0.33854 1.00000
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