Navigation

HEAS Data Platform · Materials Science Database

Ta2Cr2Fe(PbO3)5

Alexandria ALEX

Alex-ID: agm010790835 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Ta2Cr2Fe(PbO3)5
Alex-ID
agm010790835
Elements
5
Sites
25
Space group
C2 (#5)
Crystal system
monoclinic
Volume
324.29
ų
Cell a
5.6779
Å
Cell b
5.6779
Å
Cell c
12.0501
Å
α angle
76.55
°
β angle
103.45
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Cr2Fe(PbO3)5
Ta
2.00 · 8.0%
Cr
2.00 · 8.0%
Fe
1.00 · 4.0%
Pb
5.00 · 20.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-2.1940
eV/atom
Corrected total energy
-199.1791
eV
Raw total energy
-181.8857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
4.5677
Total magnetisation
9.9777
μB

Additional Information

Prototype ID

AB2C2D5E15_4_spg8

Decomposition

Pb3O4 Fe2O3 Ta10Pb14O39 Cr2O3 PbO

Computed at

2024-12-07 19:21:21.726144

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: agm010790835).

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 agm010790835
data_agm010790835
_cell_length_a     5.67792
_cell_length_b     5.67792
_cell_length_c     12.05009
_cell_angle_alpha  76.55250
_cell_angle_beta   103.44750
_cell_angle_gamma  119.93327
_cell_volume       324.28658
_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
  Ta1 Ta 0.29962 0.10293 0.29923 1.00000
  Ta2 Ta 0.10293 0.29962 0.70077 1.00000
  Cr1 Cr 0.89700 0.49356 0.09862 1.00000
  Cr2 Cr 0.49356 0.89700 0.90138 1.00000
  Fe1 Fe 0.70009 0.70009 0.50000 1.00000
  Pb1 Pb 0.02033 0.43432 0.39982 1.00000
  Pb2 Pb 0.60312 0.82565 0.18628 1.00000
  Pb3 Pb 0.23505 0.23505 0.00000 1.00000
  Pb4 Pb 0.82565 0.60312 0.81372 1.00000
  Pb5 Pb 0.43432 0.02033 0.60018 1.00000
  O1 O 0.79760 0.12924 0.80539 1.00000
  O2 O 0.16365 0.64581 0.98691 1.00000
  O3 O 0.61421 0.30257 0.20926 1.00000
  O4 O 0.97684 0.87903 0.38871 1.00000
  O5 O 0.38403 0.46748 0.60007 1.00000
  O6 O 0.87903 0.97684 0.61129 1.00000
  O7 O 0.30257 0.61421 0.79074 1.00000
  O8 O 0.64581 0.16365 0.01309 1.00000
  O9 O 0.12924 0.79760 0.19461 1.00000
  O10 O 0.46748 0.38403 0.39993 1.00000
  O11 O 0.88768 0.47519 0.59267 1.00000
  O12 O 0.27939 0.08949 0.80869 1.00000
  O13 O 0.67518 0.67518 0.00000 1.00000
  O14 O 0.08949 0.27939 0.19131 1.00000
  O15 O 0.47519 0.88768 0.40733 1.00000
Get direct link