Na3SbTe4(H3N)12

Alexandria ALEX

Alex-ID: agm006308901 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula

Na3SbTe4(H3N)12

Alex-ID

agm006308901

Elements

Sites

Space group

I-43m (#217)

Crystal system

cubic

Volume

762.19

Å³

Cell a

9.9669

Cell b

9.9669

Cell c

9.9669

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na3SbTe4(H3N)12

3.00 · 5.4%

1.00 · 1.8%

4.00 · 7.1%

36.00 · 64.3%

12.00 · 21.4%

Energy & Stability

Energy above hull

0.0036

eV/atom

Formation energy

-0.5437

eV/atom

Corrected total energy

-263.1555

Raw total energy

-263.1555

Electronic Structure

Indirect band gap

1.3256

Direct band gap

1.3557

DOS at Fermi level

-0.0178

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D12E36_0_spg217

Decomposition

NaSbTe2 NaTe3 Na2Te H3N

Computed at

2024-09-13 18:35:26.716279

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: agm006308901).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006308901
data_agm006308901
_cell_length_a     9.96695
_cell_length_b     9.96695
_cell_length_c     9.96695
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       762.19190
_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 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.27493 1.00000
  Te2 Te 0.00000 0.27493 0.00000 1.00000
  Te3 Te 0.27493 0.00000 0.00000 1.00000
  Te4 Te 0.72507 0.72507 0.72507 1.00000
  H1 H 0.19261 0.39299 0.39299 1.00000
  H2 H 0.80739 0.20037 0.20037 1.00000
  H3 H 0.00000 0.60701 0.79963 1.00000
  H4 H 0.00000 0.79963 0.60701 1.00000
  H5 H 0.60701 0.00000 0.79963 1.00000
  H6 H 0.20037 0.20037 0.80739 1.00000
  H7 H 0.39299 0.19261 0.39299 1.00000
  H8 H 0.39299 0.39299 0.19261 1.00000
  H9 H 0.79963 0.00000 0.60701 1.00000
  H10 H 0.79963 0.60701 0.00000 1.00000
  H11 H 0.20037 0.80739 0.20037 1.00000
  H12 H 0.60701 0.79963 0.00000 1.00000
  H13 H 0.32325 0.59050 0.49101 1.00000
  H14 H 0.67675 0.16775 0.26724 1.00000
  H15 H 0.90051 0.40950 0.73276 1.00000
  H16 H 0.09949 0.83225 0.50899 1.00000
  H17 H 0.50899 0.09949 0.83225 1.00000
  H18 H 0.16775 0.26724 0.67675 1.00000
  H19 H 0.49101 0.32325 0.59050 1.00000
  H20 H 0.59050 0.49101 0.32325 1.00000
  H21 H 0.73276 0.90051 0.40950 1.00000
  H22 H 0.83225 0.50899 0.09949 1.00000
  H23 H 0.26724 0.67675 0.16775 1.00000
  H24 H 0.40950 0.73276 0.90051 1.00000
  H25 H 0.67675 0.26724 0.16775 1.00000
  H26 H 0.32325 0.49101 0.59050 1.00000
  H27 H 0.09949 0.50899 0.83225 1.00000
  H28 H 0.90051 0.73276 0.40950 1.00000
  H29 H 0.49101 0.59050 0.32325 1.00000
  H30 H 0.83225 0.09949 0.50899 1.00000
  H31 H 0.50899 0.83225 0.09949 1.00000
  H32 H 0.40950 0.90051 0.73276 1.00000
  H33 H 0.26724 0.16775 0.67675 1.00000
  H34 H 0.16775 0.67675 0.26724 1.00000
  H35 H 0.73276 0.40950 0.90051 1.00000
  H36 H 0.59050 0.32325 0.49101 1.00000
  N1 N 0.24635 0.50072 0.50072 1.00000
  N2 N 0.75365 0.25437 0.25437 1.00000
  N3 N 0.00000 0.49928 0.74563 1.00000
  N4 N 0.00000 0.74563 0.49928 1.00000
  N5 N 0.49928 0.00000 0.74563 1.00000
  N6 N 0.25437 0.25437 0.75365 1.00000
  N7 N 0.50072 0.24635 0.50072 1.00000
  N8 N 0.50072 0.50072 0.24635 1.00000
  N9 N 0.74563 0.00000 0.49928 1.00000
  N10 N 0.74563 0.49928 0.00000 1.00000
  N11 N 0.25437 0.75365 0.25437 1.00000
  N12 N 0.49928 0.74563 0.00000 1.00000

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