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KTiGe(PO4)3

Alexandria ALEX

Alex-ID: agm010948729 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
KTiGe(PO4)3
Alex-ID
agm010948729
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
465.24
ų
Cell a
9.0851
Å
Cell b
9.0851
Å
Cell c
9.0851
Å
α angle
54.74
°
β angle
54.74
°
γ angle
54.74
°

Composition

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

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-2.7571
eV/atom
Corrected total energy
-277.9413
eV
Raw total energy
-261.0863
eV

Electronic Structure

Indirect band gap
2.7683
eV
Direct band gap
2.7683
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

KGe2(PO4)3 KTi2(PO4)3

Computed at

2024-11-02 06:39:34.285860

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: agm010948729).

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 agm010948729
data_agm010948729
_cell_length_a     9.08508
_cell_length_b     9.08508
_cell_length_c     9.08508
_cell_angle_alpha  54.73723
_cell_angle_beta   54.73723
_cell_angle_gamma  54.73723
_cell_volume       465.24273
_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 0.49926 0.49926 0.49926 1.00000
  K2 K 0.99926 0.99926 0.99926 1.00000
  Ti1 Ti 0.35180 0.35180 0.35180 1.00000
  Ti2 Ti 0.85180 0.85180 0.85180 1.00000
  Ge1 Ge 0.65163 0.65163 0.65163 1.00000
  Ge2 Ge 0.15163 0.15163 0.15163 1.00000
  P1 P 0.52513 0.26222 0.96298 1.00000
  P2 P 0.96298 0.52513 0.26222 1.00000
  P3 P 0.26222 0.96298 0.52513 1.00000
  P4 P 0.02513 0.46298 0.76222 1.00000
  P5 P 0.76222 0.02513 0.46298 1.00000
  P6 P 0.46298 0.76222 0.02513 1.00000
  O1 O 0.41885 0.58317 0.20229 1.00000
  O2 O 0.20229 0.41885 0.58317 1.00000
  O3 O 0.58317 0.20229 0.41885 1.00000
  O4 O 0.91885 0.70229 0.08317 1.00000
  O5 O 0.08317 0.91885 0.70229 1.00000
  O6 O 0.70229 0.08317 0.91885 1.00000
  O7 O 0.54952 0.45215 0.79380 1.00000
  O8 O 0.79380 0.54952 0.45215 1.00000
  O9 O 0.45215 0.79380 0.54952 1.00000
  O10 O 0.04952 0.29380 0.95215 1.00000
  O11 O 0.95215 0.04952 0.29380 1.00000
  O12 O 0.29380 0.95215 0.04952 1.00000
  O13 O 0.51013 0.25202 0.14578 1.00000
  O14 O 0.14578 0.51013 0.25202 1.00000
  O15 O 0.25202 0.14578 0.51013 1.00000
  O16 O 0.01013 0.64578 0.75202 1.00000
  O17 O 0.75202 0.01013 0.64578 1.00000
  O18 O 0.64578 0.75202 0.01013 1.00000
  O19 O 0.48124 0.76640 0.84171 1.00000
  O20 O 0.84171 0.48124 0.76640 1.00000
  O21 O 0.76640 0.84171 0.48124 1.00000
  O22 O 0.98124 0.34171 0.26640 1.00000
  O23 O 0.26640 0.98124 0.34171 1.00000
  O24 O 0.34171 0.26640 0.98124 1.00000
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