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Ta(AsO3)2

Alexandria ALEX

Alex-ID: agm013972914 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ta(AsO3)2
Alex-ID
agm013972914
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.75
ų
Cell a
5.2468
Å
Cell b
5.2468
Å
Cell c
7.5967
Å
α angle
60.35
°
β angle
119.65
°
γ angle
115.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(AsO3)2
Ta
1.00 · 11.1%
As
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
-2.1810
eV/atom
Corrected total energy
-70.5297
eV
Raw total energy
-66.3160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_21_spg1

Decomposition

Ta9AsO25 TaAsO5 As2O3

Computed at

2025-02-21 16:19:20

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: agm013972914).

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 agm013972914
data_agm013972914
_cell_length_a     5.24684
_cell_length_b     5.24684
_cell_length_c     7.59670
_cell_angle_alpha  60.35009
_cell_angle_beta   119.64991
_cell_angle_gamma  115.90896
_cell_volume       152.75100
_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 0.00000 1.00000
  As1 As 0.79421 0.20579 0.28749 1.00000
  As2 As 0.20579 0.79421 0.71251 1.00000
  O1 O 0.39982 0.10482 0.22466 1.00000
  O2 O 0.10482 0.39982 0.77534 1.00000
  O3 O 0.60018 0.89518 0.77534 1.00000
  O4 O 0.17582 0.82418 0.92214 1.00000
  O5 O 0.89518 0.60018 0.22466 1.00000
  O6 O 0.82418 0.17582 0.07786 1.00000
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