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Y2Te2H

Alexandria ALEX

Alex-ID: agm007299206 · Space group: Ibam (#72)

Basic Information

Formula
Y2Te2H
Alex-ID
agm007299206
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
237.91
ų
Cell a
8.0533
Å
Cell b
8.0533
Å
Cell c
8.0533
Å
α angle
137.35
°
β angle
137.13
°
γ angle
62.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Te2H
Y
4.00 · 40.0%
Te
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-1.1799
eV/atom
Corrected total energy
-56.6975
eV
Raw total energy
-56.6975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2340_spg15

Decomposition

YTeH Y5Te6 YH2

Computed at

2024-03-06 05:16:48.043462

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: agm007299206).

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 agm007299206
data_agm007299206
_cell_length_a     8.05328
_cell_length_b     8.05328
_cell_length_c     8.05328
_cell_angle_alpha  137.35457
_cell_angle_beta   137.12502
_cell_angle_gamma  62.06950
_cell_volume       237.90573
_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
  Y1 Y 0.15557 0.91888 0.23668 1.00000
  Y2 Y 0.84443 0.08112 0.76332 1.00000
  Y3 Y 0.31780 0.58112 0.73668 1.00000
  Y4 Y 0.68220 0.41888 0.26332 1.00000
  Te1 Te 0.11275 0.34428 0.76847 1.00000
  Te2 Te 0.88725 0.65572 0.23153 1.00000
  Te3 Te 0.42420 0.15572 0.26847 1.00000
  Te4 Te 0.57580 0.84428 0.73153 1.00000
  H1 H 0.00000 0.25000 0.25000 1.00000
  H2 H 0.00000 0.75000 0.75000 1.00000
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