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CsTa(AsO4)2

Alexandria ALEX

Alex-ID: agm068312640 · Space group: C2/m (#12)

Basic Information

Formula
CsTa(AsO4)2
Alex-ID
agm068312640
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.03
ų
Cell a
5.3077
Å
Cell b
5.3077
Å
Cell c
11.2419
Å
α angle
60.94
°
β angle
60.94
°
γ angle
62.41
°

Composition

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

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-2.2922
eV/atom
Corrected total energy
-89.1796
eV
Raw total energy
-83.5613
eV

Electronic Structure

Indirect band gap
2.9878
eV
Direct band gap
3.0101
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_376_spg2

Decomposition

CsTa(AsO4)2

Computed at

2024-11-08 14:29:38.549837

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: agm068312640).

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 agm068312640
data_agm068312640
_cell_length_a     5.30770
_cell_length_b     5.30770
_cell_length_c     11.24192
_cell_angle_alpha  60.93931
_cell_angle_beta   60.93931
_cell_angle_gamma  62.40965
_cell_volume       231.03402
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  As1 As 0.52027 0.52027 0.19004 1.00000
  As2 As 0.47973 0.47973 0.80996 1.00000
  O1 O 0.31416 0.80879 0.85150 1.00000
  O2 O 0.25008 0.25008 0.93850 1.00000
  O3 O 0.80879 0.31416 0.85150 1.00000
  O4 O 0.68584 0.19121 0.14850 1.00000
  O5 O 0.74992 0.74992 0.06150 1.00000
  O6 O 0.19121 0.68584 0.14850 1.00000
  O7 O 0.54793 0.54793 0.63836 1.00000
  O8 O 0.45207 0.45207 0.36164 1.00000
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