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Ge2IrS

Alexandria ALEX

Alex-ID: agm005707423 · Space group: P2_1/c (#14)

Basic Information

Formula
Ge2IrS
Alex-ID
agm005707423
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
295.86
ų
Cell a
5.4652
Å
Cell b
5.2638
Å
Cell c
10.5905
Å
α angle
103.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2IrS
Ge
8.00 · 50.0%
Ir
4.00 · 25.0%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3672
eV/atom
Formation energy
-0.2145
eV/atom
Corrected total energy
-92.3250
eV
Raw total energy
-89.6712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.2751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9561_spg14

Decomposition

Ge3Ir2S3 Ge7Ir3 Ge

Computed at

2023-07-13 15:57:29.812057

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: agm005707423).

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 agm005707423
data_agm005707423
_cell_length_a     5.46523
_cell_length_b     5.26380
_cell_length_c     10.59052
_cell_angle_alpha  103.80654
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       295.86455
_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 0.73460 0.86424 0.90921 1.00000
  Ge2 Ge 0.26540 0.13576 0.09079 1.00000
  Ge3 Ge 0.23460 0.63576 0.59079 1.00000
  Ge4 Ge 0.76540 0.36424 0.40921 1.00000
  Ge5 Ge 0.83737 0.38396 0.04454 1.00000
  Ge6 Ge 0.16263 0.61604 0.95546 1.00000
  Ge7 Ge 0.33737 0.11604 0.45546 1.00000
  Ge8 Ge 0.66263 0.88396 0.54454 1.00000
  Ir1 Ir 0.97516 0.23403 0.60068 1.00000
  Ir2 Ir 0.02484 0.76597 0.39932 1.00000
  Ir3 Ir 0.47516 0.26597 0.89932 1.00000
  Ir4 Ir 0.52484 0.73403 0.10068 1.00000
  S1 S 0.33202 0.53063 0.25946 1.00000
  S2 S 0.66798 0.46937 0.74054 1.00000
  S3 S 0.83202 0.96937 0.24054 1.00000
  S4 S 0.16798 0.03063 0.75946 1.00000
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