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Ta3Sn(PO4)6

Alexandria ALEX

Alex-ID: agm077836364 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Ta3Sn(PO4)6
Alex-ID
agm077836364
Elements
4
Sites
34
Space group
R3 (#146)
Crystal system
trigonal
Volume
506.92
ų
Cell a
9.1119
Å
Cell b
9.1119
Å
Cell c
9.1119
Å
α angle
57.72
°
β angle
57.72
°
γ angle
57.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Sn(PO4)6
Ta
3.00 · 8.8%
Sn
1.00 · 2.9%
P
6.00 · 17.6%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-2.8711
eV/atom
Corrected total energy
-288.6350
eV
Raw total energy
-271.7800
eV

Electronic Structure

Indirect band gap
0.1106
eV
Direct band gap
0.2403
eV
DOS at Fermi level
4.1021
Total magnetisation
0.7867
μB

Additional Information

Prototype ID

AB3C6D24_0_spg146

Decomposition

SnP2O7 SnP4O11 TaPO5

Computed at

2025-01-09 21:17:58

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: agm077836364).

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 agm077836364
data_agm077836364
_cell_length_a     9.11192
_cell_length_b     9.11192
_cell_length_c     9.11192
_cell_angle_alpha  57.71888
_cell_angle_beta   57.71888
_cell_angle_gamma  57.71888
_cell_volume       506.91867
_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
  Ta1 Ta 0.38100 0.38100 0.38100 1.00000
  Ta2 Ta 0.59548 0.59548 0.59548 1.00000
  Ta3 Ta 0.88032 0.88032 0.88032 1.00000
  Sn1 Sn 0.09652 0.09652 0.09652 1.00000
  P1 P 0.98739 0.27444 0.70197 1.00000
  P2 P 0.27444 0.70197 0.98739 1.00000
  P3 P 0.70197 0.98739 0.27444 1.00000
  P4 P 0.76251 0.49858 0.20324 1.00000
  P5 P 0.49858 0.20324 0.76251 1.00000
  P6 P 0.20324 0.76251 0.49858 1.00000
  O1 O 0.83602 0.45537 0.63153 1.00000
  O2 O 0.45537 0.63153 0.83602 1.00000
  O3 O 0.63153 0.83602 0.45537 1.00000
  O4 O 0.55931 0.35734 0.71385 1.00000
  O5 O 0.35734 0.71385 0.55931 1.00000
  O6 O 0.71385 0.55931 0.35734 1.00000
  O7 O 0.58753 0.48218 0.22981 1.00000
  O8 O 0.48218 0.22981 0.58753 1.00000
  O9 O 0.22981 0.58753 0.48218 1.00000
  O10 O 0.97780 0.27017 0.87499 1.00000
  O11 O 0.27017 0.87499 0.97780 1.00000
  O12 O 0.87499 0.97780 0.27017 1.00000
  O13 O 0.66226 0.01996 0.80483 1.00000
  O14 O 0.01996 0.80483 0.66226 1.00000
  O15 O 0.80483 0.66226 0.01996 1.00000
  O16 O 0.28213 0.53992 0.17600 1.00000
  O17 O 0.53992 0.17600 0.28213 1.00000
  O18 O 0.17600 0.28213 0.53992 1.00000
  O19 O 0.10422 0.73616 0.95714 1.00000
  O20 O 0.73616 0.95714 0.10422 1.00000
  O21 O 0.95714 0.10422 0.73616 1.00000
  O22 O 0.32041 0.20736 0.92706 1.00000
  O23 O 0.20736 0.92706 0.32041 1.00000
  O24 O 0.92706 0.32041 0.20736 1.00000
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