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NaHf2Te4Cl10O

Alexandria ALEX

Alex-ID: agm010220546 · Space group: P1 (#1)

Basic Information

Formula
NaHf2Te4Cl10O
Alex-ID
agm010220546
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
593.16
ų
Cell a
7.2239
Å
Cell b
7.9148
Å
Cell c
10.8336
Å
α angle
83.18
°
β angle
101.43
°
γ angle
101.38
°

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
0.0624
eV/atom
Formation energy
-1.7093
eV/atom
Corrected total energy
-82.0565
eV
Raw total energy
-81.3542
eV

Electronic Structure

Indirect band gap
0.1707
eV
Direct band gap
0.4142
eV
DOS at Fermi level
1.4845
Total magnetisation
1.0075
μB

Additional Information

Prototype ID

ABC2D4E10_32_spg1

Decomposition

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

Computed at

2024-05-10 16:30:54.440388

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: agm010220546).

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 agm010220546
data_agm010220546
_cell_length_a     7.22395
_cell_length_b     7.91479
_cell_length_c     10.83365
_cell_angle_alpha  83.17711
_cell_angle_beta   101.42953
_cell_angle_gamma  101.37582
_cell_volume       593.16176
_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 0.09745 0.50717 0.57833 1.00000
  Hf1 Hf 0.60027 0.51163 0.68980 1.00000
  Hf2 Hf 0.40754 0.50319 0.33440 1.00000
  Te1 Te 0.00329 0.73750 0.11196 1.00000
  Te2 Te 0.21434 0.93375 0.94034 1.00000
  Te3 Te 0.80688 0.00935 0.10638 1.00000
  Te4 Te 0.02439 0.20254 0.93880 1.00000
  Cl1 Cl 0.30595 0.55265 0.08876 1.00000
  Cl2 Cl 0.42075 0.71618 0.74035 1.00000
  Cl3 Cl 0.07160 0.37434 0.33967 1.00000
  Cl4 Cl 0.71011 0.70583 0.31074 1.00000
  Cl5 Cl 0.51912 0.25130 0.31413 1.00000
  Cl6 Cl 0.26112 0.80354 0.31519 1.00000
  Cl7 Cl 0.33418 0.26831 0.74668 1.00000
  Cl8 Cl 0.77735 0.28238 0.66135 1.00000
  Cl9 Cl 0.87550 0.72773 0.65350 1.00000
  Cl10 Cl 0.75643 0.48007 0.93524 1.00000
  O1 O 0.46374 0.51587 0.51582 1.00000
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