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HfPa(FeO4)2

Alexandria ALEX

Alex-ID: agm004889979 · Space group: I-4m2 (#119)

Basic Information

Formula
HfPa(FeO4)2
Alex-ID
agm004889979
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
155.87
ų
Cell a
5.8739
Å
Cell b
5.8739
Å
Cell c
5.8739
Å
α angle
108.48
°
β angle
108.48
°
γ angle
111.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfPa(FeO4)2
Hf
1.00 · 8.3%
Pa
1.00 · 8.3%
Fe
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-2.8516
eV/atom
Corrected total energy
-110.2625
eV
Raw total energy
-99.1782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9652
Total magnetisation
8.9865
μB

Additional Information

Prototype ID

ABC2D8_291_spg119

Decomposition

PaFeO4 PaO6 Fe2O3 HfO2

Computed at

2023-01-02 21:32:48.944380

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: agm004889979).

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 agm004889979
data_agm004889979
_cell_length_a     5.87390
_cell_length_b     5.87390
_cell_length_c     5.87390
_cell_angle_alpha  108.47669
_cell_angle_beta   108.47669
_cell_angle_gamma  111.47914
_cell_volume       155.86766
_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 0.25000 0.75000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  O1 O 0.35995 0.04369 0.31626 1.00000
  O2 O 0.30559 0.50060 0.19501 1.00000
  O3 O 0.30559 0.11059 0.80499 1.00000
  O4 O 0.72743 0.04369 0.68374 1.00000
  O5 O 0.88941 0.69441 0.19501 1.00000
  O6 O 0.95631 0.27257 0.31626 1.00000
  O7 O 0.95631 0.64005 0.68374 1.00000
  O8 O 0.49940 0.69441 0.80499 1.00000
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