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Ta2O5

Alexandria ALEX

Alex-ID: agm005265165 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ta2O5
Alex-ID
agm005265165
Elements
2
Sites
21
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
277.66
ų
Cell a
18.2775
Å
Cell b
18.2775
Å
Cell c
3.8408
Å
α angle
89.93
°
β angle
89.93
°
γ angle
12.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2O5
Ta
6.00 · 28.6%
O
15.00 · 71.4%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-3.2116
eV/atom
Corrected total energy
-212.9333
eV
Raw total energy
-202.3989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
1.5600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_155_spg12

Decomposition

Ta2O5

Computed at

2023-05-08 21:29:22.495949

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: agm005265165).

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 agm005265165
data_agm005265165
_cell_length_a     18.27745
_cell_length_b     18.27745
_cell_length_c     3.84079
_cell_angle_alpha  89.93136
_cell_angle_beta   89.93136
_cell_angle_gamma  12.49761
_cell_volume       277.65543
_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 0.05263 0.05263 0.00299 1.00000
  Ta2 Ta 0.94737 0.94737 0.99701 1.00000
  Ta3 Ta 0.70505 0.70505 0.50082 1.00000
  Ta4 Ta 0.29495 0.29495 0.49918 1.00000
  Ta5 Ta 0.87130 0.87130 0.49743 1.00000
  Ta6 Ta 0.12870 0.12870 0.50257 1.00000
  O1 O 0.44639 0.44639 0.99576 1.00000
  O2 O 0.55361 0.55361 0.00424 1.00000
  O3 O 0.30423 0.30423 0.99898 1.00000
  O4 O 0.69577 0.69577 0.00102 1.00000
  O5 O 0.93141 0.93141 0.49678 1.00000
  O6 O 0.06859 0.06859 0.50322 1.00000
  O7 O 0.81824 0.81824 0.49859 1.00000
  O8 O 0.18176 0.18176 0.50141 1.00000
  O9 O 0.88586 0.88586 0.99731 1.00000
  O10 O 0.11414 0.11414 0.00269 1.00000
  O11 O 0.36475 0.36475 0.49776 1.00000
  O12 O 0.63525 0.63525 0.50224 1.00000
  O13 O 0.00000 0.00000 0.00000 1.00000
  O14 O 0.50000 0.00000 0.50000 1.00000
  O15 O 0.00000 0.50000 0.50000 1.00000
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