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Ge3Te3Ir2

Alexandria ALEX

Alex-ID: agm005265373 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ge3Te3Ir2
Alex-ID
agm005265373
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.34
ų
Cell a
7.8765
Å
Cell b
7.8765
Å
Cell c
9.0566
Å
α angle
55.26
°
β angle
55.26
°
γ angle
70.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge3Te3Ir2
Ge
6.00 · 37.5%
Te
6.00 · 37.5%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2232
eV/atom
Formation energy
-0.1460
eV/atom
Corrected total energy
-84.3341
eV
Raw total energy
-84.3341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
4.7313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_86_spg12

Decomposition

Ge3Te3Ir2

Computed at

2023-05-07 02:58:00.930051

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: agm005265373).

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 agm005265373
data_agm005265373
_cell_length_a     7.87648
_cell_length_b     7.87648
_cell_length_c     9.05657
_cell_angle_alpha  55.26375
_cell_angle_beta   55.26375
_cell_angle_gamma  70.12000
_cell_volume       379.34153
_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
  Ge1 Ge 0.50545 0.79038 0.35243 1.00000
  Ge2 Ge 0.49455 0.20962 0.64757 1.00000
  Ge3 Ge 0.20962 0.49455 0.64757 1.00000
  Ge4 Ge 0.79038 0.50545 0.35243 1.00000
  Ge5 Ge 0.16069 0.16069 0.51490 1.00000
  Ge6 Ge 0.83931 0.83931 0.48510 1.00000
  Te1 Te 0.14292 0.14292 0.21232 1.00000
  Te2 Te 0.85708 0.85708 0.78768 1.00000
  Te3 Te 0.32389 0.67250 0.16159 1.00000
  Te4 Te 0.67611 0.32750 0.83841 1.00000
  Te5 Te 0.67250 0.32389 0.16159 1.00000
  Te6 Te 0.32750 0.67611 0.83841 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Ir4 Ir 0.00000 0.50000 0.00000 1.00000
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