MgTa2Fe3(PbO3)6

Alexandria ALEX

Alex-ID: agm010909138 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgTa2Fe3(PbO3)6

Alex-ID

agm010909138

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

392.15

Å³

Cell a

5.6964

Cell b

5.6854

Cell c

13.9012

α angle

89.90

β angle

89.50

γ angle

60.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgTa2Fe3(PbO3)6

1.00 · 3.3%

2.00 · 6.7%

3.00 · 10.0%

6.00 · 20.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0724

eV/atom

Formation energy

-2.0591

eV/atom

Corrected total energy

-223.9597

Raw total energy

-203.1195

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.2415

DOS at Fermi level

2.9841

Total magnetisation

14.2235

μB

Additional Information

Prototype ID

AB2C3D6E18_4_spg164

Decomposition

Pb3O4 Ta4Pb3O13 Fe2O3 MgO

Computed at

2024-05-31 12:10:19.351426

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: agm010909138).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010909138
data_agm010909138
_cell_length_a     5.69644
_cell_length_b     5.68538
_cell_length_c     13.90122
_cell_angle_alpha  89.89687
_cell_angle_beta   89.50133
_cell_angle_gamma  60.58236
_cell_volume       392.14518
_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
  Mg1 Mg 0.99866 0.99765 0.50091 1.00000
  Ta1 Ta 0.67132 0.67914 0.66933 1.00000
  Ta2 Ta 0.33675 0.32808 0.33552 1.00000
  Fe1 Fe 0.67696 0.66367 0.16467 1.00000
  Fe2 Fe 0.00273 0.98710 0.99592 1.00000
  Fe3 Fe 0.32438 0.32690 0.83589 1.00000
  Pb1 Pb 0.02212 0.96171 0.25167 1.00000
  Pb2 Pb 0.37638 0.29751 0.08162 1.00000
  Pb3 Pb 0.69438 0.66817 0.93477 1.00000
  Pb4 Pb 0.98484 0.99698 0.74969 1.00000
  Pb5 Pb 0.33341 0.34669 0.58094 1.00000
  Pb6 Pb 0.67897 0.64226 0.40454 1.00000
  O1 O 0.84082 0.87402 0.10209 1.00000
  O2 O 0.82875 0.36978 0.05315 1.00000
  O3 O 0.37091 0.84772 0.05051 1.00000
  O4 O 0.11073 0.14264 0.87930 1.00000
  O5 O 0.10544 0.62267 0.92910 1.00000
  O6 O 0.62726 0.09153 0.92404 1.00000
  O7 O 0.55380 0.56158 0.80265 1.00000
  O8 O 0.53705 0.05148 0.73326 1.00000
  O9 O 0.04014 0.55144 0.73617 1.00000
  O10 O 0.80692 0.80100 0.56656 1.00000
  O11 O 0.80629 0.31417 0.61531 1.00000
  O12 O 0.31176 0.80815 0.61441 1.00000
  O13 O 0.17091 0.20187 0.43187 1.00000
  O14 O 0.19267 0.67902 0.40558 1.00000
  O15 O 0.67276 0.19155 0.40670 1.00000
  O16 O 0.47594 0.49932 0.23215 1.00000
  O17 O 0.46832 0.99615 0.25323 1.00000
  O18 O 0.97863 0.50004 0.25846 1.00000

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