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Ta3H9O2

Alexandria ALEX

Alex-ID: agm006190965 · Space group: P1 (#1)

Basic Information

Formula
Ta3H9O2
Alex-ID
agm006190965
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
114.31
ų
Cell a
3.2477
Å
Cell b
2.9929
Å
Cell c
13.6438
Å
α angle
99.58
°
β angle
90.52
°
γ angle
118.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3H9O2
O
2.00 · 14.3%
Ta
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
-0.5966
eV/atom
Corrected total energy
-82.9841
eV
Raw total energy
-81.5795
eV

Electronic Structure

Indirect band gap
0.0645
eV
Direct band gap
0.3713
eV
DOS at Fermi level
1.4917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1234_spg1

Decomposition

TaH5 TaH2 Ta2O5

Computed at

2024-02-02 06:47:54

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: agm006190965).

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 agm006190965
data_agm006190965
_cell_length_a     3.24774
_cell_length_b     2.99290
_cell_length_c     13.64380
_cell_angle_alpha  99.57618
_cell_angle_beta   90.51659
_cell_angle_gamma  118.51504
_cell_volume       114.30828
_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
  O1 O 0.38075 0.73733 0.61381 1.00000
  O2 O 0.66844 0.22680 0.39841 1.00000
  Ta1 Ta 0.27428 0.46046 0.31559 1.00000
  Ta2 Ta 0.93764 0.93770 0.94884 1.00000
  Ta3 Ta 0.76660 0.49000 0.69474 1.00000
  H1 H 0.87110 0.71954 0.26362 1.00000
  H2 H 0.15936 0.29995 0.18354 1.00000
  H3 H 0.54799 0.23388 0.89975 1.00000
  H4 H 0.06609 0.62737 0.83491 1.00000
  H5 H 0.62936 0.77041 0.81904 1.00000
  H6 H 0.41489 0.96773 0.23006 1.00000
  H7 H 0.14788 0.21408 0.74381 1.00000
  H8 H 0.79222 0.58271 0.05078 1.00000
  H9 H 0.34340 0.73206 0.00310 1.00000
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