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Cs2YTa6(Cl5O)3

Alexandria ALEX

Alex-ID: agm010877656 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
Cs2YTa6(Cl5O)3
Alex-ID
agm010877656
Elements
5
Sites
54
Space group
P-31c (#163)
Crystal system
trigonal
Volume
1,322.03
ų
Cell a
9.1662
Å
Cell b
9.1662
Å
Cell c
18.1689
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2YTa6(Cl5O)3
Cs
4.00 · 7.4%
Y
2.00 · 3.7%
Ta
12.00 · 22.2%
Cl
30.00 · 55.6%
O
6.00 · 11.1%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-2.1722
eV/atom
Corrected total energy
-343.2490
eV
Raw total energy
-339.0352
eV

Electronic Structure

Indirect band gap
1.3334
eV
Direct band gap
1.3565
eV
DOS at Fermi level
-0.0144
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D6E15_0_spg15

Decomposition

CsYTa6Cl18 CsY2Cl7 Cs2Ta3Cl9 Ta2O5 Ta

Computed at

2024-09-22 21:59:37.669948

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: agm010877656).

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 agm010877656
data_agm010877656
_cell_length_a     9.16623
_cell_length_b     9.16623
_cell_length_c     18.16895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1322.03065
_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 0.33333 0.66667 0.96401 1.00000
  Cs2 Cs 0.66667 0.33333 0.03599 1.00000
  Cs3 Cs 0.33333 0.66667 0.53599 1.00000
  Cs4 Cs 0.66667 0.33333 0.46401 1.00000
  Y1 Y 0.33333 0.66667 0.25000 1.00000
  Y2 Y 0.66667 0.33333 0.75000 1.00000
  Ta1 Ta 0.80483 0.81987 0.18641 1.00000
  Ta2 Ta 0.01504 0.19517 0.18641 1.00000
  Ta3 Ta 0.19517 0.01504 0.68641 1.00000
  Ta4 Ta 0.01504 0.81987 0.31359 1.00000
  Ta5 Ta 0.98496 0.18013 0.68641 1.00000
  Ta6 Ta 0.81987 0.80483 0.68641 1.00000
  Ta7 Ta 0.80483 0.98496 0.31359 1.00000
  Ta8 Ta 0.18013 0.98496 0.18641 1.00000
  Ta9 Ta 0.98496 0.80483 0.81359 1.00000
  Ta10 Ta 0.18013 0.19517 0.31359 1.00000
  Ta11 Ta 0.19517 0.18013 0.81359 1.00000
  Ta12 Ta 0.81987 0.01504 0.81359 1.00000
  Cl1 Cl 0.46935 0.39763 0.87852 1.00000
  Cl2 Cl 0.60237 0.53065 0.62148 1.00000
  Cl3 Cl 0.79695 0.01610 0.09403 1.00000
  Cl4 Cl 0.53065 0.92827 0.37852 1.00000
  Cl5 Cl 0.21272 0.42544 0.75000 1.00000
  Cl6 Cl 0.92827 0.39763 0.62148 1.00000
  Cl7 Cl 0.46935 0.07173 0.62148 1.00000
  Cl8 Cl 0.79695 0.78085 0.40597 1.00000
  Cl9 Cl 0.98390 0.20305 0.40597 1.00000
  Cl10 Cl 0.01610 0.21915 0.90597 1.00000
  Cl11 Cl 0.78085 0.98390 0.59403 1.00000
  Cl12 Cl 0.53065 0.60237 0.12148 1.00000
  Cl13 Cl 0.20305 0.98390 0.90597 1.00000
  Cl14 Cl 0.57456 0.78728 0.75000 1.00000
  Cl15 Cl 0.42544 0.21272 0.25000 1.00000
  Cl16 Cl 0.39763 0.46935 0.37852 1.00000
  Cl17 Cl 0.21272 0.78728 0.75000 1.00000
  Cl18 Cl 0.21915 0.01610 0.40597 1.00000
  Cl19 Cl 0.92827 0.53065 0.87852 1.00000
  Cl20 Cl 0.78728 0.21272 0.25000 1.00000
  Cl21 Cl 0.07173 0.60237 0.37852 1.00000
  Cl22 Cl 0.98390 0.78085 0.09403 1.00000
  Cl23 Cl 0.78085 0.79695 0.90597 1.00000
  Cl24 Cl 0.39763 0.92827 0.12148 1.00000
  Cl25 Cl 0.60237 0.07173 0.87852 1.00000
  Cl26 Cl 0.01610 0.79695 0.59403 1.00000
  Cl27 Cl 0.20305 0.21915 0.59403 1.00000
  Cl28 Cl 0.78728 0.57456 0.25000 1.00000
  Cl29 Cl 0.07173 0.46935 0.12148 1.00000
  Cl30 Cl 0.21915 0.20305 0.09403 1.00000
  O1 O 0.81127 0.18873 0.75000 1.00000
  O2 O 0.37746 0.18873 0.75000 1.00000
  O3 O 0.81127 0.62254 0.75000 1.00000
  O4 O 0.18873 0.37746 0.25000 1.00000
  O5 O 0.18873 0.81127 0.25000 1.00000
  O6 O 0.62254 0.81127 0.25000 1.00000
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