Navigation

HEAS Data Platform · Materials Science Database

InAgTe2

Alexandria ALEX

Alex-ID: agm050860432 · Space group: Pmc2_1 (#26)

Basic Information

Formula
InAgTe2
Alex-ID
agm050860432
Elements
3
Sites
16
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
559.11
ų
Cell a
7.6084
Å
Cell b
8.0231
Å
Cell c
9.1592
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAgTe2
In
4.00 · 25.0%
Ag
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.2676
eV/atom
Corrected total energy
-51.8983
eV
Raw total energy
-51.8983
eV

Electronic Structure

Indirect band gap
0.0732
eV
Direct band gap
0.0732
eV
DOS at Fermi level
1.0297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1158_spg11

Decomposition

InAgTe2

Computed at

2024-12-30 20:36:54

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: agm050860432).

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 agm050860432
data_agm050860432
_cell_length_a     7.60841
_cell_length_b     8.02310
_cell_length_c     9.15924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       559.10757
_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
  In1 In 0.99529 0.15985 0.00000 1.00000
  In2 In 0.49529 0.84015 0.50000 1.00000
  In3 In 0.49548 0.84021 0.00000 1.00000
  In4 In 0.99548 0.15979 0.50000 1.00000
  Ag1 Ag 0.50788 0.32505 0.24992 1.00000
  Ag2 Ag 0.50788 0.32505 0.75008 1.00000
  Ag3 Ag 0.00788 0.67495 0.74992 1.00000
  Ag4 Ag 0.00788 0.67495 0.25008 1.00000
  Te1 Te 0.37115 0.17240 0.50000 1.00000
  Te2 Te 0.87115 0.82760 0.00000 1.00000
  Te3 Te 0.37099 0.17235 0.00000 1.00000
  Te4 Te 0.87099 0.82765 0.50000 1.00000
  Te5 Te 0.37556 0.65762 0.75005 1.00000
  Te6 Te 0.87556 0.34238 0.25005 1.00000
  Te7 Te 0.87556 0.34238 0.74995 1.00000
  Te8 Te 0.37556 0.65762 0.24995 1.00000
Get direct link