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Hf4Hg(PO4)6

Alexandria ALEX

Alex-ID: agm021306833 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Hf4Hg(PO4)6
Alex-ID
agm021306833
Elements
4
Sites
35
Space group
R-3 (#148)
Crystal system
trigonal
Volume
517.94
ų
Cell a
9.1291
Å
Cell b
9.1291
Å
Cell c
9.1291
Å
α angle
58.37
°
β angle
58.37
°
γ angle
58.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Hg(PO4)6
Hf
4.00 · 11.4%
Hg
1.00 · 2.9%
P
6.00 · 17.1%
O
24.00 · 68.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1401
eV/atom
Corrected total energy
-301.5357
eV
Raw total energy
-284.6807
eV

Electronic Structure

Indirect band gap
2.2275
eV
Direct band gap
2.2275
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6D24_1_spg148

Decomposition

Hf4Hg(PO4)6

Computed at

2024-12-11 11:38:45

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: agm021306833).

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 agm021306833
data_agm021306833
_cell_length_a     9.12911
_cell_length_b     9.12911
_cell_length_c     9.12911
_cell_angle_alpha  58.37245
_cell_angle_beta   58.37245
_cell_angle_gamma  58.37245
_cell_volume       517.94154
_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 0.86102 0.86102 0.86102 1.00000
  Hf2 Hf 0.13898 0.13898 0.13898 1.00000
  Hf3 Hf 0.35191 0.35191 0.35191 1.00000
  Hf4 Hf 0.64809 0.64809 0.64809 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  P1 P 0.04299 0.46985 0.74551 1.00000
  P2 P 0.46985 0.74551 0.04299 1.00000
  P3 P 0.74551 0.04299 0.46985 1.00000
  P4 P 0.95701 0.53015 0.25449 1.00000
  P5 P 0.53015 0.25449 0.95701 1.00000
  P6 P 0.25449 0.95701 0.53015 1.00000
  O1 O 0.00974 0.63622 0.77528 1.00000
  O2 O 0.63622 0.77528 0.00974 1.00000
  O3 O 0.77528 0.00974 0.63622 1.00000
  O4 O 0.99026 0.36378 0.22472 1.00000
  O5 O 0.36378 0.22472 0.99026 1.00000
  O6 O 0.22472 0.99026 0.36378 1.00000
  O7 O 0.49494 0.30436 0.11332 1.00000
  O8 O 0.30436 0.11332 0.49494 1.00000
  O9 O 0.11332 0.49494 0.30436 1.00000
  O10 O 0.50506 0.69564 0.88668 1.00000
  O11 O 0.69564 0.88668 0.50506 1.00000
  O12 O 0.88668 0.50506 0.69564 1.00000
  O13 O 0.94095 0.70396 0.08570 1.00000
  O14 O 0.70396 0.08570 0.94095 1.00000
  O15 O 0.08570 0.94095 0.70396 1.00000
  O16 O 0.05905 0.29604 0.91430 1.00000
  O17 O 0.29604 0.91430 0.05905 1.00000
  O18 O 0.91430 0.05905 0.29604 1.00000
  O19 O 0.43903 0.58030 0.22696 1.00000
  O20 O 0.58030 0.22696 0.43903 1.00000
  O21 O 0.22696 0.43903 0.58030 1.00000
  O22 O 0.56097 0.41970 0.77304 1.00000
  O23 O 0.41970 0.77304 0.56097 1.00000
  O24 O 0.77304 0.56097 0.41970 1.00000
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