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Na2Te2H5

Alexandria ALEX

Alex-ID: agm007016501 · Space group: P-1 (#2)

Basic Information

Formula
Na2Te2H5
Alex-ID
agm007016501
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.64
ų
Cell a
4.8951
Å
Cell b
4.2038
Å
Cell c
7.9776
Å
α angle
94.55
°
β angle
90.13
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Te2H5
Na
2.00 · 22.2%
Te
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3762
eV/atom
Formation energy
0.0282
eV/atom
Corrected total energy
-24.8663
eV
Raw total energy
-24.8663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_396_spg12

Decomposition

Na2TeH2 TeH2 H2

Computed at

2024-01-27 20:16:13.930017

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: agm007016501).

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 agm007016501
data_agm007016501
_cell_length_a     4.89511
_cell_length_b     4.20377
_cell_length_c     7.97759
_cell_angle_alpha  94.55177
_cell_angle_beta   90.13052
_cell_angle_gamma  90.10860
_cell_volume       163.64347
_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 0.23633 0.22971 0.19428 1.00000
  Na2 Na 0.76367 0.77029 0.80572 1.00000
  Te1 Te 0.73561 0.72965 0.28370 1.00000
  Te2 Te 0.26439 0.27035 0.71630 1.00000
  H1 H 0.39436 0.26267 0.51718 1.00000
  H2 H 0.60564 0.73733 0.48282 1.00000
  H3 H 0.28746 0.78964 0.68725 1.00000
  H4 H 0.71254 0.21036 0.31275 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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