Cs13Nb2(Tl3As5)2

Alexandria ALEX

Alex-ID: agm009689016 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs13Nb2(Tl3As5)2

Alex-ID

agm009689016

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,248.72

Å³

Cell a

9.8151

Cell b

9.8464

Cell c

14.3714

α angle

98.96

β angle

83.03

γ angle

114.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs13Nb2(Tl3As5)2

13.00 · 41.9%

2.00 · 6.5%

6.00 · 19.4%

10.00 · 32.3%

Energy & Stability

Energy above hull

0.0081

eV/atom

Formation energy

-0.4343

eV/atom

Corrected total energy

-105.4307

Raw total energy

-105.4307

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.4115

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B6C10D13_0_spg2

Decomposition

Cs7NbTl3As5 Cs2As3 NbAs Tl

Computed at

2025-03-02 08:46:31

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: agm009689016).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009689016
data_agm009689016
_cell_length_a     9.81513
_cell_length_b     9.84643
_cell_length_c     14.37139
_cell_angle_alpha  98.95791
_cell_angle_beta   83.02592
_cell_angle_gamma  114.21296
_cell_volume       1248.71639
_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 0.85951 0.49306 0.35588 1.00000
  Cs2 Cs 0.14049 0.50694 0.64412 1.00000
  Cs3 Cs 0.58390 0.15322 0.87863 1.00000
  Cs4 Cs 0.41610 0.84678 0.12137 1.00000
  Cs5 Cs 0.76842 0.92066 0.42904 1.00000
  Cs6 Cs 0.23158 0.07934 0.57096 1.00000
  Cs7 Cs 0.68693 0.26733 0.59024 1.00000
  Cs8 Cs 0.31307 0.73267 0.40976 1.00000
  Cs9 Cs 0.50000 0.50000 0.00000 1.00000
  Cs10 Cs 0.92185 0.68890 0.08388 1.00000
  Cs11 Cs 0.07815 0.31110 0.91612 1.00000
  Cs12 Cs 0.85252 0.10010 0.16677 1.00000
  Cs13 Cs 0.14748 0.89990 0.83323 1.00000
  Nb1 Nb 0.74580 0.62817 0.77721 1.00000
  Nb2 Nb 0.25420 0.37183 0.22279 1.00000
  Tl1 Tl 0.81295 0.98264 0.70777 1.00000
  Tl2 Tl 0.18705 0.01736 0.29223 1.00000
  Tl3 Tl 0.44093 0.37511 0.41040 1.00000
  Tl4 Tl 0.55907 0.62489 0.58960 1.00000
  Tl5 Tl 0.56570 0.27102 0.16681 1.00000
  Tl6 Tl 0.43430 0.72898 0.83319 1.00000
  As1 As 0.52771 0.54946 0.24994 1.00000
  As2 As 0.47229 0.45054 0.75006 1.00000
  As3 As 0.74896 0.85507 0.89116 1.00000
  As4 As 0.25104 0.14493 0.10884 1.00000
  As5 As 0.12126 0.28249 0.37939 1.00000
  As6 As 0.87874 0.71751 0.62061 1.00000
  As7 As 0.51955 0.11524 0.34286 1.00000
  As8 As 0.48045 0.88476 0.65714 1.00000
  As9 As 0.87402 0.50394 0.84261 1.00000
  As10 As 0.12598 0.49606 0.15739 1.00000

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