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CsBa2Ta3O10

Alexandria ALEX

Alex-ID: agm019761007 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsBa2Ta3O10
Alex-ID
agm019761007
Elements
4
Sites
64
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
1,057.88
ų
Cell a
7.9775
Å
Cell b
7.9896
Å
Cell c
16.7133
Å
α angle
83.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa2Ta3O10
Cs
4.00 · 6.3%
Ba
8.00 · 12.5%
Ta
12.00 · 18.8%
O
40.00 · 62.5%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-3.3268
eV/atom
Corrected total energy
-572.2834
eV
Raw total energy
-544.1918
eV

Electronic Structure

Indirect band gap
2.1305
eV
Direct band gap
2.1305
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D10_39_spg11

Decomposition

CsBa2Ta3O10

Computed at

2024-09-05 06:07:26.054676

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: agm019761007).

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 agm019761007
data_agm019761007
_cell_length_a     7.97746
_cell_length_b     7.98960
_cell_length_c     16.71330
_cell_angle_alpha  83.25481
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1057.87768
_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 0.75000 0.86653 0.02669 1.00000
  Cs2 Cs 0.75000 0.36652 0.02669 1.00000
  Cs3 Cs 0.25000 0.63348 0.97331 1.00000
  Cs4 Cs 0.25000 0.13347 0.97331 1.00000
  Ba1 Ba 0.75000 0.71546 0.64062 1.00000
  Ba2 Ba 0.75000 0.21547 0.64055 1.00000
  Ba3 Ba 0.25000 0.71556 0.64020 1.00000
  Ba4 Ba 0.25000 0.28454 0.35938 1.00000
  Ba5 Ba 0.25000 0.78453 0.35945 1.00000
  Ba6 Ba 0.75000 0.78443 0.35983 1.00000
  Ba7 Ba 0.75000 0.28444 0.35980 1.00000
  Ba8 Ba 0.25000 0.21557 0.64017 1.00000
  Ta1 Ta 0.00003 0.43039 0.78336 1.00000
  Ta2 Ta 0.50003 0.56961 0.21664 1.00000
  Ta3 Ta 0.99997 0.56961 0.21664 1.00000
  Ta4 Ta 0.50002 0.06958 0.21664 1.00000
  Ta5 Ta 0.00002 0.93042 0.78336 1.00000
  Ta6 Ta 0.49997 0.43039 0.78336 1.00000
  Ta7 Ta 0.49998 0.93042 0.78336 1.00000
  Ta8 Ta 0.00000 0.00000 0.50000 1.00000
  Ta9 Ta 0.99998 0.06958 0.21664 1.00000
  Ta10 Ta 0.50000 0.50000 0.50000 1.00000
  Ta11 Ta 0.50000 0.00000 0.50000 1.00000
  Ta12 Ta 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00011 0.81367 0.24077 1.00000
  O2 O 0.50668 0.59606 0.10918 1.00000
  O3 O 0.00153 0.68634 0.75922 1.00000
  O4 O 0.50080 0.97059 0.61991 1.00000
  O5 O 0.99989 0.18633 0.75923 1.00000
  O6 O 0.75000 0.06260 0.24179 1.00000
  O7 O 0.49847 0.68634 0.75922 1.00000
  O8 O 0.75000 0.43691 0.76000 1.00000
  O9 O 0.02564 0.25001 0.49996 1.00000
  O10 O 0.52564 0.74999 0.50004 1.00000
  O11 O 0.25000 0.43572 0.75821 1.00000
  O12 O 0.99333 0.09603 0.10918 1.00000
  O13 O 0.49989 0.81367 0.24077 1.00000
  O14 O 0.25000 0.93740 0.75821 1.00000
  O15 O 0.75000 0.47437 0.49966 1.00000
  O16 O 0.25000 0.06468 0.24000 1.00000
  O17 O 0.00667 0.90397 0.89082 1.00000
  O18 O 0.25000 0.97420 0.50033 1.00000
  O19 O 0.50667 0.09603 0.10918 1.00000
  O20 O 0.50082 0.47047 0.61991 1.00000
  O21 O 0.75000 0.93532 0.76000 1.00000
  O22 O 0.99920 0.97059 0.61991 1.00000
  O23 O 0.49332 0.40394 0.89082 1.00000
  O24 O 0.00668 0.40394 0.89082 1.00000
  O25 O 0.50153 0.31367 0.24078 1.00000
  O26 O 0.49918 0.52953 0.38009 1.00000
  O27 O 0.99847 0.31367 0.24078 1.00000
  O28 O 0.25000 0.56309 0.24000 1.00000
  O29 O 0.50011 0.18633 0.75923 1.00000
  O30 O 0.75000 0.02580 0.49967 1.00000
  O31 O 0.49920 0.02941 0.38009 1.00000
  O32 O 0.49333 0.90397 0.89082 1.00000
  O33 O 0.25000 0.52563 0.50034 1.00000
  O34 O 0.97436 0.74999 0.50004 1.00000
  O35 O 0.99918 0.47047 0.61991 1.00000
  O36 O 0.00080 0.02941 0.38009 1.00000
  O37 O 0.00082 0.52953 0.38009 1.00000
  O38 O 0.99332 0.59606 0.10918 1.00000
  O39 O 0.47436 0.25001 0.49996 1.00000
  O40 O 0.75000 0.56428 0.24179 1.00000
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