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TaAl(HO3)2

Alexandria ALEX

Alex-ID: agm007486535 · Space group: C2/m (#12)

Basic Information

Formula
TaAl(HO3)2
Alex-ID
agm007486535
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.61
ų
Cell a
5.3755
Å
Cell b
5.3755
Å
Cell c
4.9929
Å
α angle
62.33
°
β angle
62.33
°
γ angle
62.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAl(HO3)2
Ta
1.00 · 10.0%
Al
1.00 · 10.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2354
eV/atom
Formation energy
-2.2314
eV/atom
Corrected total energy
-74.1413
eV
Raw total energy
-69.9275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
4.4539
Total magnetisation
2.0218
μB

Additional Information

Prototype ID

ABC2D6_2154_spg2

Decomposition

TaAlO4 AlO5 Ta2O5 H2O

Computed at

2024-02-09 07:13:02

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: agm007486535).

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 agm007486535
data_agm007486535
_cell_length_a     5.37545
_cell_length_b     5.37545
_cell_length_c     4.99286
_cell_angle_alpha  62.32889
_cell_angle_beta   62.32889
_cell_angle_gamma  62.73421
_cell_volume       107.61499
_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 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  H1 H 0.73811 0.73811 0.44105 1.00000
  H2 H 0.26189 0.26189 0.55895 1.00000
  O1 O 0.79223 0.30107 0.19486 1.00000
  O2 O 0.74209 0.74209 0.63287 1.00000
  O3 O 0.69893 0.20777 0.80514 1.00000
  O4 O 0.25791 0.25791 0.36713 1.00000
  O5 O 0.30107 0.79223 0.19486 1.00000
  O6 O 0.20777 0.69893 0.80514 1.00000
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