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AgTe4Ir

Alexandria ALEX

Alex-ID: agm005779030 · Space group: P2/m (#10)

Basic Information

Formula
AgTe4Ir
Alex-ID
agm005779030
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
165.24
ų
Cell a
4.1228
Å
Cell b
5.2908
Å
Cell c
7.5759
Å
α angle
90.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgTe4Ir
Ag
1.00 · 16.7%
Te
4.00 · 66.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.1553
eV/atom
Corrected total energy
-25.2107
eV
Raw total energy
-25.2107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
1.7125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_158_spg10

Decomposition

Te8Ir3 Ag2Te Te

Computed at

2023-07-26 21:50:23.956069

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: agm005779030).

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 agm005779030
data_agm005779030
_cell_length_a     4.12282
_cell_length_b     5.29077
_cell_length_c     7.57592
_cell_angle_alpha  90.82827
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99998
_cell_volume       165.23567
_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
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.50000 0.27978 0.88234 1.00000
  Te2 Te 0.50000 0.72022 0.11766 1.00000
  Te3 Te 0.00000 0.22817 0.31594 1.00000
  Te4 Te 1.00000 0.77183 0.68406 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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