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Te2H5Au2

Alexandria ALEX

Alex-ID: agm007312892 · Space group: Ima2 (#46)

Basic Information

Formula
Te2H5Au2
Alex-ID
agm007312892
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
295.77
ų
Cell a
9.6449
Å
Cell b
9.6449
Å
Cell c
9.6449
Å
α angle
149.78
°
β angle
138.83
°
γ angle
51.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2H5Au2
Te
4.00 · 22.2%
H
10.00 · 55.6%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3212
eV/atom
Formation energy
0.2527
eV/atom
Corrected total energy
-53.5257
eV
Raw total energy
-53.5257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1028
eV
DOS at Fermi level
4.0671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_538_spg46

Decomposition

TeH2 H6Au TeHAu

Computed at

2024-02-08 06:49:12

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: agm007312892).

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 agm007312892
data_agm007312892
_cell_length_a     9.64492
_cell_length_b     9.64492
_cell_length_c     9.64492
_cell_angle_alpha  149.77773
_cell_angle_beta   138.82890
_cell_angle_gamma  51.91526
_cell_volume       295.77103
_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
  Te1 Te 0.58348 0.14159 0.42238 1.00000
  Te2 Te 0.28079 0.85841 0.44189 1.00000
  Te3 Te 0.08348 0.66110 0.44189 1.00000
  Te4 Te 0.78079 0.33890 0.42238 1.00000
  H1 H 0.25439 0.66546 0.06046 1.00000
  H2 H 0.39500 0.33454 0.58893 1.00000
  H3 H 0.75439 0.69393 0.58893 1.00000
  H4 H 0.89500 0.30607 0.06046 1.00000
  H5 H 0.93535 0.83016 0.61701 1.00000
  H6 H 0.78686 0.16984 0.10519 1.00000
  H7 H 0.43535 0.81833 0.10519 1.00000
  H8 H 0.28686 0.18167 0.61701 1.00000
  H9 H 0.23461 0.41761 0.15222 1.00000
  H10 H 0.73461 0.58239 0.81699 1.00000
  Au1 Au 0.82573 0.00000 0.82573 1.00000
  Au2 Au 0.32573 0.50000 0.82573 1.00000
  Au3 Au 0.36769 0.12140 0.98910 1.00000
  Au4 Au 0.86769 0.87860 0.24629 1.00000
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