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V6Ge4Ir

Alexandria ALEX

Alex-ID: agm003661245 · Space group: I-42m (#121)

Basic Information

Formula
V6Ge4Ir
Alex-ID
agm003661245
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
175.95
ų
Cell a
6.7532
Å
Cell b
6.7532
Å
Cell c
6.7532
Å
α angle
73.25
°
β angle
130.10
°
γ angle
130.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Ge4Ir
V
6.00 · 54.5%
Ge
4.00 · 36.4%
Ir
1.00 · 9.1%

Energy & Stability

Energy above hull
0.5358
eV/atom
Formation energy
0.1402
eV/atom
Corrected total energy
-80.5003
eV
Raw total energy
-80.5003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1192
Total magnetisation
1.9317
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

VGeIr V5Ge3

Computed at

2022-04-08 13:56:19.368135

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: agm003661245).

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 agm003661245
data_agm003661245
_cell_length_a     6.75316
_cell_length_b     6.75316
_cell_length_c     6.75316
_cell_angle_alpha  73.25379
_cell_angle_beta   130.09572
_cell_angle_gamma  130.09572
_cell_volume       175.94855
_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
  V1 V 0.00000 0.77425 0.43313 1.00000
  V2 V 0.00000 0.43313 0.77425 1.00000
  V3 V 0.65888 0.22575 0.22575 1.00000
  V4 V 0.50000 0.00000 0.50000 1.00000
  V5 V 0.34112 0.56687 0.56687 1.00000
  V6 V 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.07441 0.61424 1.00000
  Ge2 Ge 0.46016 0.38576 0.38576 1.00000
  Ge3 Ge 0.00000 0.61424 0.07441 1.00000
  Ge4 Ge 0.53984 0.92559 0.92559 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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