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SrTa(AsO4)2

Alexandria ALEX

Alex-ID: agm004875010 · Space group: C2/m (#12)

Basic Information

Formula
SrTa(AsO4)2
Alex-ID
agm004875010
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.78
ų
Cell a
5.1449
Å
Cell b
5.1449
Å
Cell c
7.4606
Å
α angle
89.28
°
β angle
89.28
°
γ angle
69.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTa(AsO4)2
Sr
1.00 · 8.3%
Ta
1.00 · 8.3%
As
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1566
eV/atom
Formation energy
-2.4170
eV/atom
Corrected total energy
-91.5112
eV
Raw total energy
-85.8929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

SrTa4O11 As2O3 Sr(AsO3)2

Computed at

2023-01-01 22:25:12.726594

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: agm004875010).

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 agm004875010
data_agm004875010
_cell_length_a     5.14486
_cell_length_b     5.14486
_cell_length_c     7.46062
_cell_angle_alpha  89.27691
_cell_angle_beta   89.27691
_cell_angle_gamma  69.35768
_cell_volume       184.77921
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  As1 As 0.63028 0.63028 0.21530 1.00000
  As2 As 0.36972 0.36972 0.78470 1.00000
  O1 O 0.74292 0.21562 0.80272 1.00000
  O2 O 0.76787 0.76787 0.03605 1.00000
  O3 O 0.70887 0.70887 0.42181 1.00000
  O4 O 0.29113 0.29113 0.57819 1.00000
  O5 O 0.23213 0.23213 0.96395 1.00000
  O6 O 0.21562 0.74292 0.80272 1.00000
  O7 O 0.78438 0.25708 0.19728 1.00000
  O8 O 0.25708 0.78438 0.19728 1.00000
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