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Ge3H2Ir3

Alexandria ALEX

Alex-ID: agm006408064 · Space group: Cmcm (#63)

Basic Information

Formula
Ge3H2Ir3
Alex-ID
agm006408064
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
214.50
ų
Cell a
4.7908
Å
Cell b
4.7908
Å
Cell c
15.7948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge3H2Ir3
Ge
6.00 · 37.5%
H
4.00 · 25.0%
Ir
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-0.0792
eV/atom
Corrected total energy
-95.0956
eV
Raw total energy
-95.0956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
3.7240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_78_spg63

Decomposition

H2 GeIr

Computed at

2024-02-26 23:02:01

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: agm006408064).

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 agm006408064
data_agm006408064
_cell_length_a     4.79078
_cell_length_b     4.79078
_cell_length_c     15.79484
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.72201
_cell_volume       214.50196
_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 0.73205 0.26795 0.88835 1.00000
  Ge2 Ge 0.26795 0.73205 0.38835 1.00000
  Ge3 Ge 0.73205 0.26795 0.61165 1.00000
  Ge4 Ge 0.26795 0.73205 0.11165 1.00000
  Ge5 Ge 0.92490 0.07510 0.75000 1.00000
  Ge6 Ge 0.07510 0.92490 0.25000 1.00000
  H1 H 0.57168 0.42832 0.44448 1.00000
  H2 H 0.42832 0.57168 0.94448 1.00000
  H3 H 0.57168 0.42832 0.05552 1.00000
  H4 H 0.42832 0.57168 0.55552 1.00000
  Ir1 Ir 0.00869 0.99131 0.91087 1.00000
  Ir2 Ir 0.99131 0.00869 0.41087 1.00000
  Ir3 Ir 0.00869 0.99131 0.58913 1.00000
  Ir4 Ir 0.99131 0.00869 0.08913 1.00000
  Ir5 Ir 0.20028 0.79972 0.75000 1.00000
  Ir6 Ir 0.79972 0.20028 0.25000 1.00000
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