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GeMoIr2

Alexandria ALEX

Alex-ID: agm002833701 · Space group: I-42d (#122)

Basic Information

Formula
GeMoIr2
Alex-ID
agm002833701
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
174.85
ų
Cell a
5.5529
Å
Cell b
5.5529
Å
Cell c
6.8972
Å
α angle
66.26
°
β angle
66.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeMoIr2
Mo
2.00 · 25.0%
Ir
4.00 · 50.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8337
eV/atom
Formation energy
0.5007
eV/atom
Corrected total energy
-62.3355
eV
Raw total energy
-62.3355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0927
eV
DOS at Fermi level
6.7329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

MoIr Ge5Ir4 MoIr2

Computed at

2017-02-23 18:40:26

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: agm002833701).

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 agm002833701
data_agm002833701
_cell_length_a     5.55292
_cell_length_b     5.55292
_cell_length_c     6.89716
_cell_angle_alpha  66.26224
_cell_angle_beta   66.26224
_cell_angle_gamma  90.00000
_cell_volume       174.84599
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.62149 0.12500 0.25000 1.00000
  Ir2 Ir 0.12851 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.37851 0.75000 1.00000
  Ir4 Ir 0.87500 0.87149 0.75000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
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