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Ta2H4O7

Alexandria ALEX

Alex-ID: agm005229348 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ta2H4O7
Alex-ID
agm005229348
Elements
3
Sites
26
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
281.55
ų
Cell a
7.3568
Å
Cell b
7.3568
Å
Cell c
7.3568
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2H4O7
Ta
4.00 · 15.4%
H
8.00 · 30.8%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.5215
eV/atom
Formation energy
-1.9151
eV/atom
Corrected total energy
-192.5351
eV
Raw total energy
-182.7030
eV

Electronic Structure

Indirect band gap
0.2143
eV
Direct band gap
0.5817
eV
DOS at Fermi level
4.2732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_75_spg227

Decomposition

H2O Ta2O5

Computed at

2023-05-10 12:38:40.053598

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: agm005229348).

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 agm005229348
data_agm005229348
_cell_length_a     7.35682
_cell_length_b     7.35682
_cell_length_c     7.35682
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       281.54979
_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 0.12500 0.62500 1.00000
  Ta2 Ta 0.62500 0.62500 0.12500 1.00000
  Ta3 Ta 0.12500 0.62500 0.62500 1.00000
  Ta4 Ta 0.62500 0.62500 0.62500 1.00000
  H1 H 0.05829 0.82512 0.05829 1.00000
  H2 H 0.82512 0.05829 0.05829 1.00000
  H3 H 0.05829 0.05829 0.05829 1.00000
  H4 H 0.05829 0.05829 0.82512 1.00000
  H5 H 0.19171 0.19171 0.19171 1.00000
  H6 H 0.19171 0.19171 0.42488 1.00000
  H7 H 0.42488 0.19171 0.19171 1.00000
  H8 H 0.19171 0.42488 0.19171 1.00000
  O1 O 0.69690 0.30310 0.30310 1.00000
  O2 O 0.30310 0.69690 0.69690 1.00000
  O3 O 0.30310 0.30310 0.69690 1.00000
  O4 O 0.69690 0.69690 0.30310 1.00000
  O5 O 0.30310 0.69690 0.30310 1.00000
  O6 O 0.69690 0.30310 0.69690 1.00000
  O7 O 0.55310 0.94690 0.94690 1.00000
  O8 O 0.94690 0.55310 0.55310 1.00000
  O9 O 0.94690 0.94690 0.55310 1.00000
  O10 O 0.55310 0.55310 0.94690 1.00000
  O11 O 0.94690 0.55310 0.94690 1.00000
  O12 O 0.55310 0.94690 0.55310 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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