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Cs2TaNb

Alexandria ALEX

Alex-ID: agm005495415 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cs2TaNb
Alex-ID
agm005495415
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
499.14
ų
Cell a
10.5044
Å
Cell b
10.5044
Å
Cell c
10.5044
Å
α angle
92.95
°
β angle
92.95
°
γ angle
153.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TaNb
Cs
4.00 · 50.0%
Ta
2.00 · 25.0%
Nb
2.00 · 25.0%

Energy & Stability

Energy above hull
1.7343
eV/atom
Formation energy
1.7229
eV/atom
Corrected total energy
-33.4869
eV
Raw total energy
-33.4869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
14.1121
Total magnetisation
0.0173
μB

Additional Information

Prototype ID

ABC2_1065_spg122

Decomposition

Ta2Nb TaNb4 Cs

Computed at

2023-03-19 02:41:48.250414

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: agm005495415).

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 agm005495415
data_agm005495415
_cell_length_a     10.50444
_cell_length_b     10.50444
_cell_length_c     10.50444
_cell_angle_alpha  92.95409
_cell_angle_beta   92.95409
_cell_angle_gamma  153.75721
_cell_volume       499.14152
_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 0.62500 0.37500 0.75000 1.00000
  Cs2 Cs 0.62500 0.87500 0.25000 1.00000
  Cs3 Cs 0.12500 0.37500 0.75000 1.00000
  Cs4 Cs 0.62500 0.37500 0.25000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
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