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HfMgNb2(PbO3)4

Alexandria ALEX

Alex-ID: agm011306307 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
HfMgNb2(PbO3)4
Alex-ID
agm011306307
Elements
5
Sites
20
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
283.12
ų
Cell a
5.8398
Å
Cell b
5.9190
Å
Cell c
8.1908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMgNb2(PbO3)4
Hf
1.00 · 5.0%
Mg
1.00 · 5.0%
Nb
2.00 · 10.0%
Pb
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-2.5941
eV/atom
Corrected total energy
-157.9009
eV
Raw total energy
-149.4734
eV

Electronic Structure

Indirect band gap
2.6097
eV
Direct band gap
2.6097
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

Nb10Pb14O39 MgO HfO2 PbO

Computed at

2024-12-07 05:45:54.525345

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: agm011306307).

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 agm011306307
data_agm011306307
_cell_length_a     5.83977
_cell_length_b     5.91901
_cell_length_c     8.19077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.11936
_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 0.00000 0.00368 0.50000 1.00000
  Mg1 Mg 0.50000 0.50344 0.00000 1.00000
  Nb1 Nb 0.00000 0.00886 0.00000 1.00000
  Nb2 Nb 0.50000 0.49372 0.50000 1.00000
  Pb1 Pb 0.50000 0.94514 0.75053 1.00000
  Pb2 Pb 0.00000 0.46424 0.77999 1.00000
  Pb3 Pb 0.50000 0.94514 0.24947 1.00000
  Pb4 Pb 0.00000 0.46424 0.22001 1.00000
  O1 O 0.50000 0.54866 0.74129 1.00000
  O2 O 0.00000 0.04184 0.75268 1.00000
  O3 O 0.50000 0.54866 0.25871 1.00000
  O4 O 0.00000 0.04184 0.24732 1.00000
  O5 O 0.22641 0.28803 0.00000 1.00000
  O6 O 0.74940 0.79284 0.00000 1.00000
  O7 O 0.24809 0.28458 0.50000 1.00000
  O8 O 0.73621 0.78723 0.50000 1.00000
  O9 O 0.77359 0.28803 0.00000 1.00000
  O10 O 0.25060 0.79284 0.00000 1.00000
  O11 O 0.75191 0.28458 0.50000 1.00000
  O12 O 0.26379 0.78723 0.50000 1.00000
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