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YAgTe2

Alexandria ALEX

Alex-ID: agm002192555 · Space group: C2 (#5)

Basic Information

Formula
YAgTe2
Alex-ID
agm002192555
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
239.25
ų
Cell a
6.2140
Å
Cell b
6.0645
Å
Cell c
7.6529
Å
α angle
67.44
°
β angle
66.06
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAgTe2
Y
2.00 · 25.0%
Te
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-0.8610
eV/atom
Corrected total energy
-38.0837
eV
Raw total energy
-38.0837
eV

Electronic Structure

Indirect band gap
0.7425
eV
Direct band gap
1.1499
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

YAgTe2

Computed at

2018-06-01 13:56:19

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: agm002192555).

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 agm002192555
data_agm002192555
_cell_length_a     6.21399
_cell_length_b     6.06447
_cell_length_c     7.65292
_cell_angle_alpha  67.43654
_cell_angle_beta   66.05949
_cell_angle_gamma  89.98147
_cell_volume       239.24856
_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 0.94446 0.98884 0.01020 1.00000
  Y2 Y 0.70251 0.25525 0.49559 1.00000
  Te1 Te 0.20121 0.27892 0.52135 1.00000
  Te2 Te 0.77155 0.75815 0.49145 1.00000
  Te3 Te 0.46912 0.96492 0.98491 1.00000
  Te4 Te 0.01109 0.48519 0.01510 1.00000
  Ag1 Ag 0.54185 0.38055 0.06920 1.00000
  Ag2 Ag 0.36688 0.87829 0.42500 1.00000
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