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Tc2Te5H2

Alexandria ALEX

Alex-ID: agm006477693 · Space group: Ima2 (#46)

Basic Information

Formula
Tc2Te5H2
Alex-ID
agm006477693
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
407.89
ų
Cell a
9.3103
Å
Cell b
9.3103
Å
Cell c
9.3103
Å
α angle
138.79
°
β angle
128.74
°
γ angle
67.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Te5H2
Tc
4.00 · 22.2%
Te
10.00 · 55.6%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.4910
eV/atom
Formation energy
0.2791
eV/atom
Corrected total energy
-80.8155
eV
Raw total energy
-80.8155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
10.1825
Total magnetisation
0.5311
μB

Additional Information

Prototype ID

A2B2C5_531_spg46

Decomposition

Tc2Te5 H2

Computed at

2024-05-29 06:39:47.709614

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: agm006477693).

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 agm006477693
data_agm006477693
_cell_length_a     9.31034
_cell_length_b     9.31034
_cell_length_c     9.31034
_cell_angle_alpha  138.79315
_cell_angle_beta   128.74133
_cell_angle_gamma  67.78138
_cell_volume       407.88614
_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
  Tc1 Tc 0.00000 0.88836 0.88836 1.00000
  Tc2 Tc 0.50000 0.38836 0.88836 1.00000
  Tc3 Tc 0.40001 0.36383 0.26385 1.00000
  Tc4 Tc 0.59999 0.86383 0.96382 1.00000
  Te1 Te 0.67537 0.57437 0.38716 1.00000
  Te2 Te 0.32463 0.71179 0.89901 1.00000
  Te3 Te 0.68721 0.07437 0.89901 1.00000
  Te4 Te 0.31279 0.21179 0.38716 1.00000
  Te5 Te 0.03650 0.14322 0.87941 1.00000
  Te6 Te 0.96350 0.84291 0.10671 1.00000
  Te7 Te 0.76380 0.64322 0.10671 1.00000
  Te8 Te 0.23620 0.34291 0.87941 1.00000
  Te9 Te 0.30043 0.73064 0.53107 1.00000
  Te10 Te 0.69957 0.23064 0.43021 1.00000
  H1 H 0.07240 0.71174 0.44156 1.00000
  H2 H 0.92760 0.36916 0.63934 1.00000
  H3 H 0.77018 0.21174 0.63934 1.00000
  H4 H 0.22982 0.86916 0.44156 1.00000
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