Ta2H4O7

Alexandria ALEX

Alex-ID: agm005270220 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula

Ta2H4O7

Alex-ID

agm005270220

Elements

Sites

Space group

Fddd (#70)

Crystal system

orthorhombic

Volume

303.75

Å³

Cell a

7.7191

Cell b

7.4921

Cell c

7.4455

α angle

62.23

β angle

59.18

γ angle

58.59

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ta2H4O7

4.00 · 15.4%

8.00 · 30.8%

14.00 · 53.8%

Energy & Stability

Energy above hull

0.1459

eV/atom

Formation energy

-2.2907

eV/atom

Corrected total energy

-202.3009

Raw total energy

-192.4688

Electronic Structure

Indirect band gap

2.9298

Direct band gap

3.3065

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C7_74_spg70

Decomposition

H2O Ta2O5

Computed at

2023-05-10 12:43:46.552856

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: agm005270220).

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 agm005270220
data_agm005270220
_cell_length_a     7.71913
_cell_length_b     7.49206
_cell_length_c     7.44545
_cell_angle_alpha  62.22960
_cell_angle_beta   59.18138
_cell_angle_gamma  58.58902
_cell_volume       303.74804
_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 0.62500 0.62500 0.12500 1.00000
  Ta2 Ta 0.62500 0.62500 0.62500 1.00000
  Ta3 Ta 0.12500 0.62500 0.62500 1.00000
  Ta4 Ta 0.62500 0.12500 0.62500 1.00000
  H1 H 0.19505 0.80495 0.80495 1.00000
  H2 H 0.80495 0.19505 0.19505 1.00000
  H3 H 0.05495 0.44505 0.44505 1.00000
  H4 H 0.44505 0.05495 0.05495 1.00000
  H5 H 0.91161 0.08839 0.91161 1.00000
  H6 H 0.08839 0.91161 0.08839 1.00000
  H7 H 0.16161 0.33839 0.16161 1.00000
  H8 H 0.33839 0.16161 0.33839 1.00000
  O1 O 0.67425 0.67425 0.32575 1.00000
  O2 O 0.32575 0.32575 0.67425 1.00000
  O3 O 0.31995 0.68005 0.31995 1.00000
  O4 O 0.68005 0.31995 0.68005 1.00000
  O5 O 0.29229 0.70771 0.70771 1.00000
  O6 O 0.70771 0.29229 0.29229 1.00000
  O7 O 0.57575 0.57575 0.92425 1.00000
  O8 O 0.92425 0.92425 0.57575 1.00000
  O9 O 0.93005 0.56995 0.93005 1.00000
  O10 O 0.56995 0.93005 0.56995 1.00000
  O11 O 0.95771 0.54229 0.54229 1.00000
  O12 O 0.54229 0.95771 0.95771 1.00000
  O13 O 0.00000 0.00000 0.00000 1.00000
  O14 O 0.25000 0.25000 0.25000 1.00000

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