Ta5As7O30

Alexandria ALEX

Alex-ID: agm008005166 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Ta5As7O30

Alex-ID

agm008005166

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,326.95

Å³

Cell a

16.3100

Cell b

16.3100

Cell c

9.2373

α angle

88.66

β angle

91.34

γ angle

147.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ta5As7O30

10.00 · 11.9%

14.00 · 16.7%

60.00 · 71.4%

Energy & Stability

Energy above hull

0.0330

eV/atom

Formation energy

-2.3358

eV/atom

Corrected total energy

-677.3220

Raw total energy

-635.1846

Electronic Structure

Indirect band gap

3.1704

Direct band gap

3.1772

DOS at Fermi level

0.0000

Total magnetisation

0.4241

μB

Additional Information

Prototype ID

A5B7C30_0_spg15

Decomposition

TaAsO5 As2O5

Computed at

2025-01-06 20:43:33.512411

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: agm008005166).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008005166
data_agm008005166
_cell_length_a     16.31000
_cell_length_b     16.31000
_cell_length_c     9.23726
_cell_angle_alpha  88.65846
_cell_angle_beta   91.34154
_cell_angle_gamma  147.30464
_cell_volume       1326.94818
_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 0.69852 0.79421 0.96043 1.00000
  Ta2 Ta 0.30148 0.20579 0.03957 1.00000
  Ta3 Ta 0.79421 0.69852 0.53957 1.00000
  Ta4 Ta 0.40748 0.07981 0.55908 1.00000
  Ta5 Ta 0.07981 0.40748 0.94092 1.00000
  Ta6 Ta 0.92019 0.59252 0.05908 1.00000
  Ta7 Ta 0.20579 0.30148 0.46043 1.00000
  Ta8 Ta 0.00000 0.50000 0.50000 1.00000
  Ta9 Ta 0.50000 0.00000 0.00000 1.00000
  Ta10 Ta 0.59252 0.92019 0.44092 1.00000
  As1 As 0.04260 0.75375 0.40097 1.00000
  As2 As 0.27824 0.68535 0.22516 1.00000
  As3 As 0.33033 0.45153 0.10645 1.00000
  As4 As 0.72176 0.31465 0.77484 1.00000
  As5 As 0.66967 0.54847 0.89355 1.00000
  As6 As 0.97444 0.97444 0.25000 1.00000
  As7 As 0.02556 0.02556 0.75000 1.00000
  As8 As 0.24625 0.95740 0.90097 1.00000
  As9 As 0.68535 0.27824 0.27484 1.00000
  As10 As 0.54847 0.66967 0.60645 1.00000
  As11 As 0.31465 0.72176 0.72516 1.00000
  As12 As 0.95740 0.24625 0.59903 1.00000
  As13 As 0.75375 0.04260 0.09903 1.00000
  As14 As 0.45153 0.33033 0.39355 1.00000
  O1 O 0.06217 0.77650 0.92505 1.00000
  O2 O 0.68910 0.66854 0.92194 1.00000
  O3 O 0.07575 0.28687 0.49573 1.00000
  O4 O 0.70895 0.56928 0.71184 1.00000
  O5 O 0.04089 0.11658 0.33002 1.00000
  O6 O 0.84663 0.39034 0.64612 1.00000
  O7 O 0.58456 0.25730 0.69127 1.00000
  O8 O 0.16070 0.10990 0.87336 1.00000
  O9 O 0.52176 0.63444 0.08870 1.00000
  O10 O 0.96505 0.39584 0.89990 1.00000
  O11 O 0.63159 0.01385 0.03495 1.00000
  O12 O 0.35523 0.83679 0.14874 1.00000
  O13 O 0.92425 0.71313 0.50427 1.00000
  O14 O 0.77617 0.58461 0.01000 1.00000
  O15 O 0.83930 0.89010 0.12664 1.00000
  O16 O 0.71313 0.92425 0.99573 1.00000
  O17 O 0.41544 0.74270 0.30873 1.00000
  O18 O 0.00486 0.27168 0.77599 1.00000
  O19 O 0.22383 0.41539 0.99000 1.00000
  O20 O 0.01385 0.63159 0.46505 1.00000
  O21 O 0.43072 0.29105 0.21184 1.00000
  O22 O 0.77650 0.06217 0.57495 1.00000
  O23 O 0.60416 0.03495 0.39990 1.00000
  O24 O 0.64477 0.16321 0.85126 1.00000
  O25 O 0.60966 0.15337 0.14612 1.00000
  O26 O 0.15337 0.60966 0.35388 1.00000
  O27 O 0.33146 0.31090 0.42194 1.00000
  O28 O 0.58461 0.77617 0.49000 1.00000
  O29 O 0.22350 0.93783 0.42505 1.00000
  O30 O 0.74270 0.41544 0.19127 1.00000
  O31 O 0.41539 0.22383 0.51000 1.00000
  O32 O 0.29105 0.43072 0.28816 1.00000
  O33 O 0.39584 0.96505 0.60010 1.00000
  O34 O 0.19282 0.54936 0.10863 1.00000
  O35 O 0.27168 0.00486 0.72401 1.00000
  O36 O 0.39034 0.84663 0.85388 1.00000
  O37 O 0.28687 0.07575 0.00427 1.00000
  O38 O 0.11658 0.04089 0.16998 1.00000
  O39 O 0.25730 0.58456 0.80873 1.00000
  O40 O 0.83679 0.35523 0.35126 1.00000
  O41 O 0.63444 0.52176 0.41130 1.00000
  O42 O 0.36556 0.47824 0.58870 1.00000
  O43 O 0.10990 0.16070 0.62664 1.00000
  O44 O 0.88342 0.95911 0.83002 1.00000
  O45 O 0.98615 0.36841 0.53495 1.00000
  O46 O 0.47824 0.36556 0.91130 1.00000
  O47 O 0.36841 0.98615 0.96505 1.00000
  O48 O 0.99514 0.72832 0.22401 1.00000
  O49 O 0.45064 0.80718 0.60863 1.00000
  O50 O 0.80718 0.45064 0.89137 1.00000
  O51 O 0.16321 0.64477 0.64874 1.00000
  O52 O 0.72832 0.99514 0.27599 1.00000
  O53 O 0.56928 0.70895 0.78816 1.00000
  O54 O 0.54936 0.19282 0.39137 1.00000
  O55 O 0.03495 0.60416 0.10010 1.00000
  O56 O 0.89010 0.83930 0.37336 1.00000
  O57 O 0.31090 0.33146 0.07806 1.00000
  O58 O 0.95911 0.88342 0.66998 1.00000
  O59 O 0.66854 0.68910 0.57806 1.00000
  O60 O 0.93783 0.22350 0.07495 1.00000

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