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Ta(PO4)2

Alexandria ALEX

Alex-ID: agm005959699 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ta(PO4)2
Alex-ID
agm005959699
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
375.89
ų
Cell a
7.6731
Å
Cell b
7.6313
Å
Cell c
8.4147
Å
α angle
70.80
°
β angle
62.88
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(PO4)2
Ta
2.00 · 9.1%
P
4.00 · 18.2%
O
16.00 · 72.7%

Energy & Stability

Energy above hull
0.2079
eV/atom
Formation energy
-2.5491
eV/atom
Corrected total energy
-180.7559
eV
Raw total energy
-169.5192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0421
eV
DOS at Fermi level
11.4715
Total magnetisation
2.0825
μB

Additional Information

Prototype ID

AB2C8_1270_spg15

Decomposition

TaPO5 P2O5 O2

Computed at

2023-10-21 00:32:01

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: agm005959699).

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 agm005959699
data_agm005959699
_cell_length_a     7.67306
_cell_length_b     7.63127
_cell_length_c     8.41472
_cell_angle_alpha  70.80069
_cell_angle_beta   62.87514
_cell_angle_gamma  59.81864
_cell_volume       375.89211
_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 0.97047 0.75000 0.25000 1.00000
  Ta2 Ta 0.02952 0.25000 0.75000 1.00000
  P1 P 0.86574 0.86356 0.95184 1.00000
  P2 P 0.31886 0.36356 0.45184 1.00000
  P3 P 0.68114 0.63644 0.54816 1.00000
  P4 P 0.13426 0.13644 0.04816 1.00000
  O1 O 0.44322 0.70046 0.61421 1.00000
  O2 O 0.06257 0.96780 0.18987 1.00000
  O3 O 0.73116 0.94677 0.13996 1.00000
  O4 O 0.23885 0.18854 0.50173 1.00000
  O5 O 0.26884 0.05323 0.86004 1.00000
  O6 O 0.92912 0.31146 0.99827 1.00000
  O7 O 0.76115 0.81146 0.49827 1.00000
  O8 O 0.18211 0.44677 0.63996 1.00000
  O9 O 0.07088 0.68854 0.00173 1.00000
  O10 O 0.75789 0.79954 0.88579 1.00000
  O11 O 0.77977 0.46780 0.68987 1.00000
  O12 O 0.22023 0.53220 0.31013 1.00000
  O13 O 0.24211 0.20046 0.11421 1.00000
  O14 O 0.81789 0.55323 0.36004 1.00000
  O15 O 0.55678 0.29954 0.38579 1.00000
  O16 O 0.93743 0.03220 0.81013 1.00000
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