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Ta3As(PO4)6

Alexandria ALEX

Alex-ID: agm021005526 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Ta3As(PO4)6
Alex-ID
agm021005526
Elements
4
Sites
34
Space group
R3 (#146)
Crystal system
trigonal
Volume
501.65
ų
Cell a
9.0914
Å
Cell b
9.0914
Å
Cell c
9.0914
Å
α angle
57.57
°
β angle
57.57
°
γ angle
57.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3As(PO4)6
Ta
3.00 · 8.8%
As
1.00 · 2.9%
P
6.00 · 17.6%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8445
eV/atom
Corrected total energy
-288.3848
eV
Raw total energy
-271.5298
eV

Electronic Structure

Indirect band gap
2.8014
eV
Direct band gap
2.8214
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6D24_0_spg146

Decomposition

Ta3As(PO4)6

Computed at

2024-12-05 19:57:14

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: agm021005526).

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 agm021005526
data_agm021005526
_cell_length_a     9.09144
_cell_length_b     9.09144
_cell_length_c     9.09144
_cell_angle_alpha  57.56900
_cell_angle_beta   57.56900
_cell_angle_gamma  57.56900
_cell_volume       501.65405
_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 0.85685 0.85685 0.85685 1.00000
  Ta2 Ta 0.64292 0.64292 0.64292 1.00000
  Ta3 Ta 0.14169 0.14169 0.14169 1.00000
  As1 As 0.35664 0.35664 0.35664 1.00000
  P1 P 0.53416 0.96804 0.24882 1.00000
  P2 P 0.96804 0.24882 0.53416 1.00000
  P3 P 0.24882 0.53416 0.96804 1.00000
  P4 P 0.02935 0.75368 0.46508 1.00000
  P5 P 0.75368 0.46508 0.02935 1.00000
  P6 P 0.46508 0.02935 0.75368 1.00000
  O1 O 0.52617 0.14188 0.24162 1.00000
  O2 O 0.14188 0.24162 0.52617 1.00000
  O3 O 0.24162 0.52617 0.14188 1.00000
  O4 O 0.98388 0.80803 0.62338 1.00000
  O5 O 0.80803 0.62338 0.98388 1.00000
  O6 O 0.62338 0.98388 0.80803 1.00000
  O7 O 0.49217 0.85126 0.74181 1.00000
  O8 O 0.85126 0.74181 0.49217 1.00000
  O9 O 0.74181 0.49217 0.85126 1.00000
  O10 O 0.99791 0.22023 0.36474 1.00000
  O11 O 0.22023 0.36474 0.99791 1.00000
  O12 O 0.36474 0.99791 0.22023 1.00000
  O13 O 0.46348 0.19398 0.57550 1.00000
  O14 O 0.19398 0.57550 0.46348 1.00000
  O15 O 0.57550 0.46348 0.19398 1.00000
  O16 O 0.90229 0.09309 0.71490 1.00000
  O17 O 0.09309 0.71490 0.90229 1.00000
  O18 O 0.71490 0.90229 0.09309 1.00000
  O19 O 0.54645 0.80251 0.43568 1.00000
  O20 O 0.80251 0.43568 0.54645 1.00000
  O21 O 0.43568 0.54645 0.80251 1.00000
  O22 O 0.06840 0.92182 0.28363 1.00000
  O23 O 0.92182 0.28363 0.06840 1.00000
  O24 O 0.28363 0.06840 0.92182 1.00000
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