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Te2(AsH3)3

Alexandria ALEX

Alex-ID: agm006192902 · Space group: P1 (#1)

Basic Information

Formula
Te2(AsH3)3
Alex-ID
agm006192902
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.73
ų
Cell a
6.6763
Å
Cell b
9.7338
Å
Cell c
5.2537
Å
α angle
56.12
°
β angle
75.33
°
γ angle
91.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2(AsH3)3
Te
2.00 · 14.3%
As
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
0.0309
eV/atom
Corrected total energy
-48.9565
eV
Raw total energy
-48.9565
eV

Electronic Structure

Indirect band gap
1.7908
eV
Direct band gap
1.9754
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1390_spg1

Decomposition

AsH9 AsH TeH2

Computed at

2024-02-07 13:06:48

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: agm006192902).

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 agm006192902
data_agm006192902
_cell_length_a     6.67634
_cell_length_b     9.73380
_cell_length_c     5.25373
_cell_angle_alpha  56.11947
_cell_angle_beta   75.33362
_cell_angle_gamma  91.86169
_cell_volume       267.72680
_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 0.25359 0.51792 0.90876 1.00000
  Te2 Te 0.77083 0.19695 0.31719 1.00000
  As1 As 0.56577 0.60463 0.04180 1.00000
  As2 As 0.00338 0.88555 0.07541 1.00000
  As3 As 0.50074 0.39034 0.64323 1.00000
  H1 H 0.04507 0.76664 0.39925 1.00000
  H2 H 0.44164 0.00673 0.13774 1.00000
  H3 H 0.30606 0.27608 0.69695 1.00000
  H4 H 0.05911 0.76636 0.97290 1.00000
  H5 H 0.76689 0.79763 0.23077 1.00000
  H6 H 0.56043 0.03106 0.56527 1.00000
  H7 H 0.44543 0.72420 0.09549 1.00000
  H8 H 0.87184 0.11826 0.62411 1.00000
  H9 H 0.40922 0.91764 0.29113 1.00000
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