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Y3Te2H9

Alexandria ALEX

Alex-ID: agm006191817 · Space group: Cm (#8)

Basic Information

Formula
Y3Te2H9
Alex-ID
agm006191817
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
190.43
ų
Cell a
8.2852
Å
Cell b
4.1914
Å
Cell c
5.8280
Å
α angle
90.02
°
β angle
77.08
°
γ angle
104.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Te2H9
Te
2.00 · 14.3%
Y
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2952
eV/atom
Formation energy
-0.4236
eV/atom
Corrected total energy
-60.7602
eV
Raw total energy
-60.7602
eV

Electronic Structure

Indirect band gap
0.7815
eV
Direct band gap
1.0167
eV
DOS at Fermi level
-0.0176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_552_spg8

Decomposition

YTeH YH3 H2

Computed at

2024-02-02 13:13:27

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: agm006191817).

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 agm006191817
data_agm006191817
_cell_length_a     8.28516
_cell_length_b     4.19140
_cell_length_c     5.82800
_cell_angle_alpha  90.01764
_cell_angle_beta   77.07988
_cell_angle_gamma  104.73602
_cell_volume       190.42978
_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 0.35985 0.68075 0.80892 1.00000
  Te2 Te 0.57694 0.28784 0.24543 1.00000
  Y1 Y 0.21449 0.60798 0.35129 1.00000
  Y2 Y 0.03470 0.01719 0.97500 1.00000
  Y3 Y 0.82890 0.41395 0.64607 1.00000
  H1 H 0.96501 0.72198 0.32185 1.00000
  H2 H 0.96390 0.24081 0.32219 1.00000
  H3 H 0.49939 0.98478 0.04811 1.00000
  H4 H 0.05732 0.77874 0.63345 1.00000
  H5 H 0.80102 0.90012 0.79636 1.00000
  H6 H 0.20788 0.10458 0.21755 1.00000
  H7 H 0.05746 0.27906 0.63341 1.00000
  H8 H 0.93341 0.46642 0.94866 1.00000
  H9 H 0.49972 0.51580 0.05170 1.00000
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