HfTi4(PbO3)5

Alexandria ALEX

Alex-ID: agm005223830 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

HfTi4(PbO3)5

Alex-ID

agm005223830

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

353.48

Å³

Cell a

6.0745

Cell b

6.0745

Cell c

11.9583

α angle

83.11

β angle

83.11

γ angle

53.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

HfTi4(PbO3)5

1.00 · 4.0%

4.00 · 16.0%

5.00 · 20.0%

15.00 · 60.0%

Energy & Stability

Energy above hull

0.0163

eV/atom

Formation energy

-2.7763

eV/atom

Corrected total energy

-203.8564

Raw total energy

-193.3221

Electronic Structure

Indirect band gap

2.0796

Direct band gap

2.5103

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C5D15_27_spg8

Decomposition

TiPbO3 HfO2 PbO

Computed at

2023-05-10 09:27:33.938797

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: agm005223830).

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 agm005223830
data_agm005223830
_cell_length_a     6.07455
_cell_length_b     6.07455
_cell_length_c     11.95827
_cell_angle_alpha  83.11319
_cell_angle_beta   83.11319
_cell_angle_gamma  53.94143
_cell_volume       353.47984
_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
  Hf1 Hf 0.30348 0.30348 0.09804 1.00000
  Ti1 Ti 0.69788 0.69788 0.89605 1.00000
  Ti2 Ti 0.10206 0.10206 0.69668 1.00000
  Ti3 Ti 0.50418 0.50418 0.50027 1.00000
  Ti4 Ti 0.91163 0.91163 0.29849 1.00000
  Pb1 Pb 0.98207 0.98207 0.00900 1.00000
  Pb2 Pb 0.37750 0.37750 0.80453 1.00000
  Pb3 Pb 0.78011 0.78011 0.60820 1.00000
  Pb4 Pb 0.18249 0.18249 0.40859 1.00000
  Pb5 Pb 0.58573 0.58573 0.21449 1.00000
  O1 O 0.65591 0.14561 0.17843 1.00000
  O2 O 0.25142 0.74614 0.37961 1.00000
  O3 O 0.84626 0.34745 0.57697 1.00000
  O4 O 0.44302 0.94318 0.77633 1.00000
  O5 O 0.03524 0.55032 0.97275 1.00000
  O6 O 0.14561 0.65591 0.17843 1.00000
  O7 O 0.74614 0.25142 0.37961 1.00000
  O8 O 0.34745 0.84626 0.57697 1.00000
  O9 O 0.94318 0.44302 0.77633 1.00000
  O10 O 0.55032 0.03524 0.97275 1.00000
  O11 O 0.75982 0.75982 0.37250 1.00000
  O12 O 0.35390 0.35390 0.57620 1.00000
  O13 O 0.95135 0.95135 0.76973 1.00000
  O14 O 0.54644 0.54644 0.97269 1.00000
  O15 O 0.14082 0.14082 0.18434 1.00000

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