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V6Ge4Pt

Alexandria ALEX

Alex-ID: agm003661201 · Space group: I-42m (#121)

Basic Information

Formula
V6Ge4Pt
Alex-ID
agm003661201
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
177.86
ų
Cell a
6.7166
Å
Cell b
6.7166
Å
Cell c
6.7166
Å
α angle
74.89
°
β angle
129.07
°
γ angle
129.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Ge4Pt
V
6.00 · 54.5%
Ge
4.00 · 36.4%
Pt
1.00 · 9.1%

Energy & Stability

Energy above hull
0.5142
eV/atom
Formation energy
0.1192
eV/atom
Corrected total energy
-77.9578
eV
Raw total energy
-77.9578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
15.1591
Total magnetisation
1.2074
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

V5Ge3 GePt VPt

Computed at

2022-04-08 13:51:36.316823

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: agm003661201).

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 agm003661201
data_agm003661201
_cell_length_a     6.71658
_cell_length_b     6.71658
_cell_length_c     6.71658
_cell_angle_alpha  74.89014
_cell_angle_beta   129.07487
_cell_angle_gamma  129.07487
_cell_volume       177.85615
_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 0.77138 0.43604 1.00000
  V2 V 0.00000 0.43604 0.77138 1.00000
  V3 V 0.66466 0.22862 0.22862 1.00000
  V4 V 0.50000 0.00000 0.50000 1.00000
  V5 V 0.33534 0.56396 0.56396 1.00000
  V6 V 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.08305 0.60845 1.00000
  Ge2 Ge 0.47460 0.39155 0.39155 1.00000
  Ge3 Ge 0.00000 0.60845 0.08305 1.00000
  Ge4 Ge 0.52540 0.91695 0.91695 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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