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KHfGe(PO4)3

Alexandria ALEX

Alex-ID: agm010938754 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
KHfGe(PO4)3
Alex-ID
agm010938754
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
483.17
ų
Cell a
9.2422
Å
Cell b
9.2422
Å
Cell c
9.2422
Å
α angle
54.24
°
β angle
54.24
°
γ angle
54.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHfGe(PO4)3
K
2.00 · 5.6%
Hf
2.00 · 5.6%
Ge
2.00 · 5.6%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-2.8617
eV/atom
Corrected total energy
-285.8217
eV
Raw total energy
-268.9667
eV

Electronic Structure

Indirect band gap
3.1197
eV
Direct band gap
3.1197
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

KGe2(PO4)3 KHf2(PO4)3

Computed at

2024-12-05 15:17:52

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: agm010938754).

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 agm010938754
data_agm010938754
_cell_length_a     9.24217
_cell_length_b     9.24217
_cell_length_c     9.24217
_cell_angle_alpha  54.23870
_cell_angle_beta   54.23870
_cell_angle_gamma  54.23870
_cell_volume       483.16960
_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
  K1 K 0.49930 0.49930 0.49930 1.00000
  K2 K 0.99930 0.99930 0.99930 1.00000
  Hf1 Hf 0.64723 0.64723 0.64723 1.00000
  Hf2 Hf 0.14723 0.14723 0.14723 1.00000
  Ge1 Ge 0.34751 0.34751 0.34751 1.00000
  Ge2 Ge 0.84751 0.84751 0.84751 1.00000
  P1 P 0.04352 0.47971 0.72697 1.00000
  P2 P 0.72697 0.04352 0.47971 1.00000
  P3 P 0.47971 0.72697 0.04352 1.00000
  P4 P 0.22697 0.97971 0.54352 1.00000
  P5 P 0.54352 0.22697 0.97971 1.00000
  P6 P 0.97971 0.54352 0.22697 1.00000
  O1 O 0.79796 0.60376 0.39338 1.00000
  O2 O 0.39338 0.79796 0.60376 1.00000
  O3 O 0.60376 0.39338 0.79796 1.00000
  O4 O 0.89338 0.10376 0.29796 1.00000
  O5 O 0.29796 0.89338 0.10376 1.00000
  O6 O 0.10376 0.29796 0.89338 1.00000
  O7 O 0.20113 0.46965 0.52965 1.00000
  O8 O 0.52965 0.20113 0.46965 1.00000
  O9 O 0.46965 0.52965 0.20113 1.00000
  O10 O 0.02965 0.96965 0.70113 1.00000
  O11 O 0.70113 0.02965 0.96965 1.00000
  O12 O 0.96965 0.70113 0.02965 1.00000
  O13 O 0.86105 0.48770 0.75092 1.00000
  O14 O 0.75092 0.86105 0.48770 1.00000
  O15 O 0.48770 0.75092 0.86105 1.00000
  O16 O 0.25092 0.98770 0.36105 1.00000
  O17 O 0.36105 0.25092 0.98770 1.00000
  O18 O 0.98770 0.36105 0.25092 1.00000
  O19 O 0.16056 0.51965 0.22876 1.00000
  O20 O 0.22876 0.16056 0.51965 1.00000
  O21 O 0.51965 0.22876 0.16056 1.00000
  O22 O 0.72876 0.01965 0.66056 1.00000
  O23 O 0.66056 0.72876 0.01965 1.00000
  O24 O 0.01965 0.66056 0.72876 1.00000
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