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KHfSc(PO4)3

Alexandria ALEX

Alex-ID: agm010942730 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
KHfSc(PO4)3
Alex-ID
agm010942730
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
540.25
ų
Cell a
9.4983
Å
Cell b
9.4983
Å
Cell c
9.4983
Å
α angle
55.33
°
β angle
55.33
°
γ angle
55.33
°

Composition

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

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-3.1177
eV/atom
Corrected total energy
-298.4669
eV
Raw total energy
-281.6120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.2687
Total magnetisation
2.0053
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

KScP2O7 ScPO4 HfP2O7 KO12 KHf2(PO4)3

Computed at

2024-10-24 21:08:40.783736

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: agm010942730).

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 agm010942730
data_agm010942730
_cell_length_a     9.49831
_cell_length_b     9.49831
_cell_length_c     9.49831
_cell_angle_alpha  55.33459
_cell_angle_beta   55.33459
_cell_angle_gamma  55.33459
_cell_volume       540.25017
_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 0.49832 0.49832 0.49832 1.00000
  K2 K 0.99832 0.99832 0.99832 1.00000
  Hf1 Hf 0.64949 0.64949 0.64949 1.00000
  Hf2 Hf 0.14949 0.14949 0.14949 1.00000
  Sc1 Sc 0.35075 0.35075 0.35075 1.00000
  Sc2 Sc 0.85075 0.85075 0.85075 1.00000
  P1 P 0.03638 0.75115 0.46306 1.00000
  P2 P 0.75115 0.46306 0.03638 1.00000
  P3 P 0.46306 0.03638 0.75115 1.00000
  P4 P 0.25115 0.53638 0.96306 1.00000
  P5 P 0.53638 0.96306 0.25115 1.00000
  P6 P 0.96306 0.25115 0.53638 1.00000
  O1 O 0.79486 0.42816 0.56390 1.00000
  O2 O 0.42816 0.56390 0.79486 1.00000
  O3 O 0.56390 0.79486 0.42816 1.00000
  O4 O 0.92816 0.29486 0.06390 1.00000
  O5 O 0.29486 0.06390 0.92816 1.00000
  O6 O 0.06390 0.92816 0.29486 1.00000
  O7 O 0.20784 0.58339 0.42417 1.00000
  O8 O 0.58339 0.42417 0.20784 1.00000
  O9 O 0.42417 0.20784 0.58339 1.00000
  O10 O 0.08339 0.70784 0.92417 1.00000
  O11 O 0.70784 0.92417 0.08339 1.00000
  O12 O 0.92417 0.08339 0.70784 1.00000
  O13 O 0.86616 0.73877 0.48991 1.00000
  O14 O 0.73877 0.48991 0.86616 1.00000
  O15 O 0.48991 0.86616 0.73877 1.00000
  O16 O 0.23877 0.36616 0.98991 1.00000
  O17 O 0.36616 0.98991 0.23877 1.00000
  O18 O 0.98991 0.23877 0.36616 1.00000
  O19 O 0.13229 0.26105 0.51053 1.00000
  O20 O 0.26105 0.51053 0.13229 1.00000
  O21 O 0.51053 0.13229 0.26105 1.00000
  O22 O 0.76105 0.63229 0.01053 1.00000
  O23 O 0.63229 0.01053 0.76105 1.00000
  O24 O 0.01053 0.76105 0.63229 1.00000
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