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FeCuAs2PbO10

Alexandria ALEX

Alex-ID: agm005236461 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
FeCuAs2PbO10
Alex-ID
agm005236461
Elements
5
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
203.32
ų
Cell a
5.4917
Å
Cell b
7.2956
Å
Cell c
7.5785
Å
α angle
137.47
°
β angle
84.48
°
γ angle
97.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCuAs2PbO10
Fe
1.00 · 6.7%
Cu
1.00 · 6.7%
As
2.00 · 13.3%
Pb
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2473
eV/atom
Formation energy
-1.2826
eV/atom
Corrected total energy
-94.4506
eV
Raw total energy
-84.6947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
3.0636
Total magnetisation
4.8851
μB

Additional Information

Prototype ID

ABCD2E10_14_spg2

Decomposition

Fe2As4Pb3O16 As2PbO6 FeAsO4 CuO5 Cu5O6

Computed at

2023-05-07 04:29:23.737771

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: agm005236461).

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 agm005236461
data_agm005236461
_cell_length_a     5.49168
_cell_length_b     7.29555
_cell_length_c     7.57845
_cell_angle_alpha  137.46750
_cell_angle_beta   84.47712
_cell_angle_gamma  97.85626
_cell_volume       203.32498
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  As1 As 0.49805 0.73126 0.08027 1.00000
  As2 As 0.50195 0.26874 0.91973 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.87233 0.61338 0.29726 1.00000
  O2 O 0.12767 0.38662 0.70274 1.00000
  O3 O 0.60686 0.69199 0.83109 1.00000
  O4 O 0.39314 0.30801 0.16891 1.00000
  O5 O 0.83693 0.53947 0.42310 1.00000
  O6 O 0.16307 0.46053 0.57690 1.00000
  O7 O 0.73054 0.97001 0.30641 1.00000
  O8 O 0.26946 0.02999 0.69359 1.00000
  O9 O 0.77007 0.11538 0.79028 1.00000
  O10 O 0.22993 0.88462 0.20972 1.00000
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