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KSb(PO4)2

Alexandria ALEX

Alex-ID: agm002175950 · Space group: P-3 (#147)

Basic Information

Formula
KSb(PO4)2
Alex-ID
agm002175950
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
179.13
ų
Cell a
4.8635
Å
Cell b
4.8635
Å
Cell c
8.7447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSb(PO4)2
Sb
1.00 · 8.3%
K
1.00 · 8.3%
O
8.00 · 66.7%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-2.4611
eV/atom
Corrected total energy
-85.2429
eV
Raw total energy
-79.6246
eV

Electronic Structure

Indirect band gap
2.9997
eV
Direct band gap
3.1111
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_84_spg147

Decomposition

KSb(PO4)2

Computed at

2018-06-16 22:14:57

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: agm002175950).

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 agm002175950
data_agm002175950
_cell_length_a     4.86350
_cell_length_b     4.86351
_cell_length_c     8.74475
_cell_angle_alpha  90.00039
_cell_angle_beta   89.99966
_cell_angle_gamma  120.00129
_cell_volume       179.13123
_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
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  O1 O 0.33333 0.66667 0.87394 1.00000
  O2 O 0.34913 0.29794 0.36303 1.00000
  O3 O 0.70207 0.05120 0.36303 1.00000
  O4 O 0.66667 0.33333 0.12606 1.00000
  O5 O 0.29793 0.94880 0.63697 1.00000
  O6 O 0.65087 0.70206 0.63697 1.00000
  O7 O 0.05121 0.34913 0.63697 1.00000
  O8 O 0.94879 0.65087 0.36303 1.00000
  P1 P 0.66666 0.33333 0.29654 1.00000
  P2 P 0.33334 0.66667 0.70346 1.00000
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