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Na2CrCuTe4

Alexandria ALEX

Alex-ID: agm004869935 · Space group: Imma (#74)

Basic Information

Formula
Na2CrCuTe4
Alex-ID
agm004869935
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
428.53
ų
Cell a
8.5939
Å
Cell b
8.5938
Å
Cell c
8.1448
Å
α angle
118.29
°
β angle
118.29
°
γ angle
94.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CrCuTe4
Na
4.00 · 25.0%
Cr
2.00 · 12.5%
Cu
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.3445
eV/atom
Corrected total energy
-63.4883
eV
Raw total energy
-63.4883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
3.8615
Total magnetisation
5.7470
μB

Additional Information

Prototype ID

ABC2D4_433_spg74

Decomposition

NaTe3 Na2Te Cr2CuTe4 CuTe

Computed at

2023-01-26 08:22:47.665501

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: agm004869935).

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 agm004869935
data_agm004869935
_cell_length_a     8.59385
_cell_length_b     8.59383
_cell_length_c     8.14482
_cell_angle_alpha  118.28595
_cell_angle_beta   118.28613
_cell_angle_gamma  94.68662
_cell_volume       428.53000
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 1.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00001 1.00000
  Cr2 Cr 1.00000 0.50000 0.49999 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.99999 0.00000 1.00000 1.00000
  Te1 Te 0.23401 0.70459 0.96929 1.00000
  Te2 Te 0.79541 0.26599 0.53071 1.00000
  Te3 Te 0.20458 0.73400 0.46929 1.00000
  Te4 Te 0.76600 0.29541 0.03071 1.00000
  Te5 Te 0.78243 0.71756 0.94787 1.00000
  Te6 Te 0.78245 0.71757 0.55213 1.00000
  Te7 Te 0.21755 0.28243 0.44787 1.00000
  Te8 Te 0.21757 0.28244 0.05213 1.00000
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