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KScTa(PO4)3

Alexandria ALEX

Alex-ID: agm010944684 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
KScTa(PO4)3
Alex-ID
agm010944684
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
518.78
ų
Cell a
9.4172
Å
Cell b
9.4172
Å
Cell c
9.4172
Å
α angle
54.78
°
β angle
54.78
°
γ angle
54.78
°

Composition

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

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-3.1037
eV/atom
Corrected total energy
-301.7634
eV
Raw total energy
-284.9084
eV

Electronic Structure

Indirect band gap
3.5438
eV
Direct band gap
3.5438
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

TaPO5 KScP2O7

Computed at

2025-01-26 21:43:57

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: agm010944684).

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 agm010944684
data_agm010944684
_cell_length_a     9.41721
_cell_length_b     9.41721
_cell_length_c     9.41721
_cell_angle_alpha  54.78180
_cell_angle_beta   54.78180
_cell_angle_gamma  54.78180
_cell_volume       518.78135
_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 0.49601 0.49601 0.49601 1.00000
  K2 K 0.99601 0.99601 0.99601 1.00000
  Sc1 Sc 0.34998 0.34998 0.34998 1.00000
  Sc2 Sc 0.84998 0.84998 0.84998 1.00000
  Ta1 Ta 0.64959 0.64959 0.64959 1.00000
  Ta2 Ta 0.14959 0.14959 0.14959 1.00000
  P1 P 0.75409 0.03429 0.46323 1.00000
  P2 P 0.46323 0.75409 0.03429 1.00000
  P3 P 0.03429 0.46323 0.75409 1.00000
  P4 P 0.53429 0.25409 0.96323 1.00000
  P5 P 0.96323 0.53429 0.25409 1.00000
  P6 P 0.25409 0.96323 0.53429 1.00000
  O1 O 0.44686 0.80059 0.54859 1.00000
  O2 O 0.54859 0.44686 0.80059 1.00000
  O3 O 0.80059 0.54859 0.44686 1.00000
  O4 O 0.30059 0.94686 0.04859 1.00000
  O5 O 0.04859 0.30059 0.94686 1.00000
  O6 O 0.94686 0.04859 0.30059 1.00000
  O7 O 0.59690 0.20789 0.40231 1.00000
  O8 O 0.40231 0.59690 0.20789 1.00000
  O9 O 0.20789 0.40231 0.59690 1.00000
  O10 O 0.70789 0.09690 0.90231 1.00000
  O11 O 0.90231 0.70789 0.09690 1.00000
  O12 O 0.09690 0.90231 0.70789 1.00000
  O13 O 0.74810 0.85546 0.49037 1.00000
  O14 O 0.49037 0.74810 0.85546 1.00000
  O15 O 0.85546 0.49037 0.74810 1.00000
  O16 O 0.35546 0.24810 0.99037 1.00000
  O17 O 0.99037 0.35546 0.24810 1.00000
  O18 O 0.24810 0.99037 0.35546 1.00000
  O19 O 0.24850 0.13724 0.51455 1.00000
  O20 O 0.51455 0.24850 0.13724 1.00000
  O21 O 0.13724 0.51455 0.24850 1.00000
  O22 O 0.63724 0.74850 0.01455 1.00000
  O23 O 0.01455 0.63724 0.74850 1.00000
  O24 O 0.74850 0.01455 0.63724 1.00000
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