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Cs2NbCuTe4

Alexandria ALEX

Alex-ID: agm004769744 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2NbCuTe4
Alex-ID
agm004769744
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
666.34
ų
Cell a
6.1266
Å
Cell b
8.5086
Å
Cell c
14.0396
Å
α angle
85.49
°
β angle
77.40
°
γ angle
68.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NbCuTe4
Cs
4.00 · 25.0%
Nb
2.00 · 12.5%
Cu
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.6859
eV/atom
Corrected total energy
-67.9924
eV
Raw total energy
-67.9924
eV

Electronic Structure

Indirect band gap
0.8889
eV
Direct band gap
1.2102
eV
DOS at Fermi level
-0.0703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_381_spg70

Decomposition

Cs2NbCuTe4

Computed at

2022-07-13 15:37:02.429265

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: agm004769744).

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 agm004769744
data_agm004769744
_cell_length_a     6.12657
_cell_length_b     8.50857
_cell_length_c     14.03965
_cell_angle_alpha  85.49461
_cell_angle_beta   77.39736
_cell_angle_gamma  68.89835
_cell_volume       666.33662
_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 0.18087 0.00000 0.63826 1.00000
  Cs2 Cs 0.81913 0.00000 0.36174 1.00000
  Cs3 Cs 0.56913 0.50000 0.86174 1.00000
  Cs4 Cs 0.93087 0.50000 0.13826 1.00000
  Nb1 Nb 0.25000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.28977 0.80869 0.11093 1.00000
  Te2 Te 0.20939 0.19131 0.88907 1.00000
  Te3 Te 0.90154 0.80869 0.88907 1.00000
  Te4 Te 0.59930 0.19131 0.11093 1.00000
  Te5 Te 0.46023 0.69131 0.38907 1.00000
  Te6 Te 0.54061 0.30869 0.61093 1.00000
  Te7 Te 0.84846 0.69131 0.61093 1.00000
  Te8 Te 0.15070 0.30869 0.38907 1.00000
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