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NaHf2Te4Cl10O

Alexandria ALEX

Alex-ID: agm010223802 · Space group: P1 (#1)

Basic Information

Formula
NaHf2Te4Cl10O
Alex-ID
agm010223802
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
632.58
ų
Cell a
7.6207
Å
Cell b
7.7397
Å
Cell c
12.9333
Å
α angle
59.77
°
β angle
84.03
°
γ angle
73.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHf2Te4Cl10O
Na
1.00 · 5.6%
Hf
2.00 · 11.1%
Te
4.00 · 22.2%
Cl
10.00 · 55.6%
O
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-1.7113
eV/atom
Corrected total energy
-82.0929
eV
Raw total energy
-81.3906
eV

Electronic Structure

Indirect band gap
0.4833
eV
Direct band gap
0.5573
eV
DOS at Fermi level
0.2636
Total magnetisation
1.0232
μB

Additional Information

Prototype ID

ABC2D4E10_75_spg1

Decomposition

Hf(TeCl6)2 Hf(Te2Cl3)2 Na2HfCl6 HfO2 Te

Computed at

2024-03-07 18:27:39.210254

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: agm010223802).

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 agm010223802
data_agm010223802
_cell_length_a     7.62066
_cell_length_b     7.73968
_cell_length_c     12.93329
_cell_angle_alpha  59.77248
_cell_angle_beta   84.03389
_cell_angle_gamma  73.87274
_cell_volume       632.57613
_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 0.14674 0.21317 0.45890 1.00000
  Hf1 Hf 0.44018 0.43135 0.63097 1.00000
  Hf2 Hf 0.61045 0.50083 0.32574 1.00000
  Te1 Te 0.79796 0.96426 0.96517 1.00000
  Te2 Te 0.12000 0.16400 0.01653 1.00000
  Te3 Te 0.77091 0.38334 0.89921 1.00000
  Te4 Te 0.80925 0.06476 0.14820 1.00000
  Cl1 Cl 0.36790 0.38827 0.84728 1.00000
  Cl2 Cl 0.68968 0.57291 0.64641 1.00000
  Cl3 Cl 0.67277 0.06960 0.73956 1.00000
  Cl4 Cl 0.23030 0.76977 0.54850 1.00000
  Cl5 Cl 0.87424 0.61594 0.35039 1.00000
  Cl6 Cl 0.20914 0.25052 0.65714 1.00000
  Cl7 Cl 0.82640 0.16081 0.39200 1.00000
  Cl8 Cl 0.44188 0.87491 0.21740 1.00000
  Cl9 Cl 0.37712 0.39714 0.27050 1.00000
  Cl10 Cl 0.75268 0.57787 0.10657 1.00000
  O1 O 0.51953 0.45053 0.47952 1.00000
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