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Na2Hf2CuTe6

Alexandria ALEX

Alex-ID: agm004585484 · Space group: C2/m (#12)

Basic Information

Formula
Na2Hf2CuTe6
Alex-ID
agm004585484
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.19
ų
Cell a
7.1438
Å
Cell b
7.1438
Å
Cell c
8.1263
Å
α angle
98.35
°
β angle
98.35
°
γ angle
121.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Hf2CuTe6
Na
2.00 · 18.2%
Hf
2.00 · 18.2%
Cu
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-0.6414
eV/atom
Corrected total energy
-52.6106
eV
Raw total energy
-52.6106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5188
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na2HfTe3 HfTe5 NaHfCuTe3 HfTe2

Computed at

2022-06-24 04:07:45.233270

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: agm004585484).

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 agm004585484
data_agm004585484
_cell_length_a     7.14378
_cell_length_b     7.14378
_cell_length_c     8.12634
_cell_angle_alpha  98.35498
_cell_angle_beta   98.35498
_cell_angle_gamma  121.60118
_cell_volume       337.18882
_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 0.83501 0.16499 0.00000 1.00000
  Na2 Na 0.16499 0.83501 0.00000 1.00000
  Hf1 Hf 0.33095 0.66905 0.50000 1.00000
  Hf2 Hf 0.66905 0.33095 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.75294 0.75294 0.70316 1.00000
  Te2 Te 0.07668 0.41002 0.71740 1.00000
  Te3 Te 0.24706 0.24706 0.29684 1.00000
  Te4 Te 0.41002 0.07668 0.71740 1.00000
  Te5 Te 0.92332 0.58998 0.28260 1.00000
  Te6 Te 0.58998 0.92332 0.28260 1.00000
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