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Na2Hf2BiTe6

Alexandria ALEX

Alex-ID: agm004587604 · Space group: C2/m (#12)

Basic Information

Formula
Na2Hf2BiTe6
Alex-ID
agm004587604
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.05
ų
Cell a
7.3286
Å
Cell b
7.3286
Å
Cell c
8.0255
Å
α angle
97.14
°
β angle
97.14
°
γ angle
119.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Hf2BiTe6
Na
2.00 · 18.2%
Hf
2.00 · 18.2%
Bi
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.6877
eV/atom
Corrected total energy
-52.8405
eV
Raw total energy
-52.8404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1662
eV
DOS at Fermi level
1.6060
Total magnetisation
0.8932
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na2HfTe3 NaBiTe2 HfTe2 Bi

Computed at

2022-06-24 04:45:59.670309

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: agm004587604).

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 agm004587604
data_agm004587604
_cell_length_a     7.32862
_cell_length_b     7.32862
_cell_length_c     8.02547
_cell_angle_alpha  97.13740
_cell_angle_beta   97.13740
_cell_angle_gamma  119.62967
_cell_volume       363.05461
_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 0.83420 0.16580 0.00000 1.00000
  Na2 Na 0.16580 0.83420 0.00000 1.00000
  Hf1 Hf 0.35107 0.64893 0.50000 1.00000
  Hf2 Hf 0.64893 0.35107 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.71794 0.71794 0.74066 1.00000
  Te2 Te 0.05446 0.41626 0.71182 1.00000
  Te3 Te 0.28206 0.28206 0.25934 1.00000
  Te4 Te 0.41626 0.05446 0.71182 1.00000
  Te5 Te 0.94554 0.58374 0.28818 1.00000
  Te6 Te 0.58374 0.94554 0.28818 1.00000
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