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TeIrSe

Alexandria ALEX

Alex-ID: agm005653767 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
TeIrSe
Alex-ID
agm005653767
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
138.32
ų
Cell a
3.4764
Å
Cell b
6.6064
Å
Cell c
6.6096
Å
α angle
114.33
°
β angle
89.85
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeIrSe
Te
2.00 · 33.3%
Ir
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5857
eV/atom
Formation energy
0.2730
eV/atom
Corrected total energy
-29.3485
eV
Raw total energy
-29.3485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
5.0907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10950_spg47

Decomposition

Te2Ir IrSe2

Computed at

2023-06-19 12:25:54.989886

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: agm005653767).

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 agm005653767
data_agm005653767
_cell_length_a     3.47644
_cell_length_b     6.60638
_cell_length_c     6.60956
_cell_angle_alpha  114.32976
_cell_angle_beta   89.85272
_cell_angle_gamma  90.12115
_cell_volume       138.31779
_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
  Te1 Te 0.89579 0.67087 0.65387 1.00000
  Te2 Te 0.89584 0.17088 0.15387 1.00000
  Ir1 Ir 0.89573 0.42078 0.90380 1.00000
  Ir2 Ir 0.89582 0.92168 0.40464 1.00000
  Se1 Se 0.39554 0.67102 0.15402 1.00000
  Se2 Se 0.39608 0.17102 0.65402 1.00000
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