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Na3(TeH)2

Alexandria ALEX

Alex-ID: agm003309028 · Space group: C2/m (#12)

Basic Information

Formula
Na3(TeH)2
Alex-ID
agm003309028
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.97
ų
Cell a
3.2113
Å
Cell b
6.0316
Å
Cell c
9.0390
Å
α angle
113.25
°
β angle
90.00
°
γ angle
105.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(TeH)2
Na
3.00 · 42.9%
Te
2.00 · 28.6%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4593
eV/atom
Formation energy
-0.1669
eV/atom
Corrected total energy
-17.8885
eV
Raw total energy
-17.8885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_341_spg12

Decomposition

Na2TeH2 NaTe3 Na2Te

Computed at

2022-02-03 15:47:16.243413

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: agm003309028).

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 agm003309028
data_agm003309028
_cell_length_a     3.21129
_cell_length_b     6.03157
_cell_length_c     9.03903
_cell_angle_alpha  113.24581
_cell_angle_beta   90.00000
_cell_angle_gamma  105.43869
_cell_volume       153.96573
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.58481 0.16961 0.38944 1.00000
  Na3 Na 0.41519 0.83039 0.61056 1.00000
  Te1 Te 0.81027 0.62054 0.26579 1.00000
  Te2 Te 0.18973 0.37946 0.73421 1.00000
  H1 H 0.01030 0.02060 0.81104 1.00000
  H2 H 0.98970 0.97940 0.18896 1.00000
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