NaTe2(HO2)3

Alexandria ALEX

Alex-ID: agm007754078 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

NaTe2(HO2)3

Alex-ID

agm007754078

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

307.18

Å³

Cell a

5.8324

Cell b

4.7739

Cell c

11.9223

α angle

67.72

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaTe2(HO2)3

2.00 · 8.3%

4.00 · 16.7%

6.00 · 25.0%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0374

eV/atom

Formation energy

-1.5166

eV/atom

Corrected total energy

-130.5410

Raw total energy

-122.1135

Electronic Structure

Indirect band gap

3.3595

Direct band gap

3.5018

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_57_spg7

Decomposition

Na2Te4O9 H2O

Computed at

2024-04-07 05:55:17

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: agm007754078).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007754078
data_agm007754078
_cell_length_a     5.83242
_cell_length_b     4.77386
_cell_length_c     11.92230
_cell_angle_alpha  67.72292
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.17820
_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 0.74835 0.01296 0.00099 1.00000
  Na2 Na 0.25165 0.01296 0.50099 1.00000
  Te1 Te 0.81287 0.66616 0.33671 1.00000
  Te2 Te 0.32736 0.33024 0.16226 1.00000
  Te3 Te 0.18713 0.66616 0.83671 1.00000
  Te4 Te 0.67264 0.33024 0.66226 1.00000
  H1 H 0.23388 0.97405 0.98290 1.00000
  H2 H 0.28087 0.78587 0.31986 1.00000
  H3 H 0.78562 0.21621 0.18422 1.00000
  H4 H 0.76612 0.97405 0.48290 1.00000
  H5 H 0.71913 0.78587 0.81986 1.00000
  H6 H 0.21438 0.21621 0.68422 1.00000
  O1 O 0.37169 0.48190 0.66220 1.00000
  O2 O 0.37538 0.18483 0.03709 1.00000
  O3 O 0.89639 0.03371 0.19562 1.00000
  O4 O 0.39851 0.95863 0.30752 1.00000
  O5 O 0.87977 0.84097 0.46048 1.00000
  O6 O 0.88852 0.51463 0.85020 1.00000
  O7 O 0.62831 0.48190 0.16220 1.00000
  O8 O 0.62462 0.18483 0.53709 1.00000
  O9 O 0.10361 0.03371 0.69562 1.00000
  O10 O 0.60149 0.95863 0.80752 1.00000
  O11 O 0.12023 0.84097 0.96048 1.00000
  O12 O 0.11148 0.51463 0.35020 1.00000

Get direct link