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AgIrSe

Alexandria ALEX

Alex-ID: agm002018331 · Space group: Cm (#8)

Basic Information

Formula
AgIrSe
Alex-ID
agm002018331
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
235.74
ų
Cell a
6.6723
Å
Cell b
3.0229
Å
Cell c
12.9848
Å
α angle
90.00
°
β angle
115.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgIrSe
Ag
4.00 · 33.3%
Ir
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3685
eV/atom
Formation energy
0.2023
eV/atom
Corrected total energy
-58.3833
eV
Raw total energy
-58.3833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0869
eV
DOS at Fermi level
3.9995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4919_spg5

Decomposition

IrSe2 Ag Ir

Computed at

2021-11-13 05:52:28.500404

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: agm002018331).

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 agm002018331
data_agm002018331
_cell_length_a     6.67228
_cell_length_b     3.02287
_cell_length_c     12.98477
_cell_angle_alpha  90.00000
_cell_angle_beta   115.82253
_cell_angle_gamma  90.00000
_cell_volume       235.74456
_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 0.84001 0.00000 0.52114 1.00000
  Ag2 Ag 0.84001 0.50000 0.02114 1.00000
  Ag3 Ag 0.82007 0.00000 0.26508 1.00000
  Ag4 Ag 0.82007 0.50000 0.76508 1.00000
  Ir1 Ir 0.18257 0.00000 0.75155 1.00000
  Ir2 Ir 0.18257 0.50000 0.25155 1.00000
  Ir3 Ir 0.14027 0.00000 0.96452 1.00000
  Ir4 Ir 0.14027 0.50000 0.46452 1.00000
  Se1 Se 0.38678 0.00000 0.42407 1.00000
  Se2 Se 0.38678 0.50000 0.92407 1.00000
  Se3 Se 0.36284 0.00000 0.16770 1.00000
  Se4 Se 0.36284 0.50000 0.66770 1.00000
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