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KHf2(As2O7)2

Alexandria ALEX

Alex-ID: agm020073480 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KHf2(As2O7)2
Alex-ID
agm020073480
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
338.79
ų
Cell a
5.2692
Å
Cell b
7.9250
Å
Cell c
8.3329
Å
α angle
90.46
°
β angle
94.11
°
γ angle
102.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHf2(As2O7)2
K
1.00 · 4.8%
Hf
2.00 · 9.5%
As
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-2.3824
eV/atom
Corrected total energy
-159.0531
eV
Raw total energy
-149.2210
eV

Electronic Structure

Indirect band gap
0.2384
eV
Direct band gap
0.5832
eV
DOS at Fermi level
1.2091
Total magnetisation
1.0062
μB

Additional Information

Prototype ID

AB2C4D14_12_spg2

Decomposition

KHf2(AsO4)3 AsO2

Computed at

2025-01-06 08:44:36

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: agm020073480).

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 agm020073480
data_agm020073480
_cell_length_a     5.26919
_cell_length_b     7.92496
_cell_length_c     8.33295
_cell_angle_alpha  90.46071
_cell_angle_beta   94.10941
_cell_angle_gamma  102.46798
_cell_volume       338.78997
_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 0.93010 0.99888 0.01225 1.00000
  Hf1 Hf 0.48967 0.49258 0.01032 1.00000
  Hf2 Hf 0.00625 0.99932 0.49296 1.00000
  As1 As 0.99232 0.61913 0.74646 1.00000
  As2 As 0.99471 0.36861 0.27559 1.00000
  As3 As 0.62409 0.25169 0.68316 1.00000
  As4 As 0.39169 0.75940 0.31584 1.00000
  O1 O 0.25489 0.53869 0.80606 1.00000
  O2 O 0.72304 0.43986 0.19397 1.00000
  O3 O 0.78347 0.45888 0.61110 1.00000
  O4 O 0.22517 0.57186 0.39754 1.00000
  O5 O 0.83396 0.11541 0.67847 1.00000
  O6 O 0.20425 0.91214 0.31170 1.00000
  O7 O 0.81072 0.65120 0.90090 1.00000
  O8 O 0.16808 0.35145 0.10406 1.00000
  O9 O 0.35078 0.18227 0.56044 1.00000
  O10 O 0.67201 0.82273 0.43626 1.00000
  O11 O 0.08608 0.81212 0.65625 1.00000
  O12 O 0.87532 0.14245 0.31832 1.00000
  O13 O 0.55974 0.27848 0.87837 1.00000
  O14 O 0.45998 0.72597 0.11978 1.00000
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