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Te5(HAu2)2

Alexandria ALEX

Alex-ID: agm005678841 · Space group: C2/m (#12)

Basic Information

Formula
Te5(HAu2)2
Alex-ID
agm005678841
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.05
ų
Cell a
3.1207
Å
Cell b
9.4777
Å
Cell c
11.8983
Å
α angle
48.88
°
β angle
97.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te5(HAu2)2
Te
5.00 · 45.5%
H
2.00 · 18.2%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1926
eV/atom
Formation energy
0.0980
eV/atom
Corrected total energy
-34.2188
eV
Raw total energy
-34.2188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
3.4237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_827_spg12

Decomposition

Te2Au TeHAu TeAu

Computed at

2023-06-21 15:12:09.014266

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: agm005678841).

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 agm005678841
data_agm005678841
_cell_length_a     3.12070
_cell_length_b     9.47774
_cell_length_c     11.89831
_cell_angle_alpha  48.87692
_cell_angle_beta   97.53550
_cell_angle_gamma  89.99999
_cell_volume       261.05189
_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 0.14892 0.11962 0.29784 1.00000
  Te2 Te 0.85108 0.88038 0.70216 1.00000
  Te3 Te 0.21907 0.71468 0.43814 1.00000
  Te4 Te 0.50000 0.00000 0.00000 1.00000
  Te5 Te 0.78093 0.28532 0.56186 1.00000
  H1 H 0.53794 0.56918 0.07588 1.00000
  H2 H 0.46206 0.43082 0.92412 1.00000
  Au1 Au 0.63655 0.44209 0.27309 1.00000
  Au2 Au 0.00118 0.26791 0.00236 1.00000
  Au3 Au 0.36345 0.55791 0.72691 1.00000
  Au4 Au 0.99882 0.73209 0.99764 1.00000
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