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V12GePt3

Alexandria ALEX

Alex-ID: agm047600308 · Space group: Pmmm (#47)

Basic Information

Formula
V12GePt3
Alex-ID
agm047600308
Elements
3
Sites
16
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
221.04
ų
Cell a
4.7944
Å
Cell b
4.7989
Å
Cell c
9.6074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V12GePt3
V
12.00 · 75.0%
Ge
1.00 · 6.3%
Pt
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4058
eV/atom
Corrected total energy
-138.7968
eV
Raw total energy
-138.7968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
21.4107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_4_spg47

Decomposition

V12GePt3

Computed at

2024-12-06 10:19:07

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: agm047600308).

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 agm047600308
data_agm047600308
_cell_length_a     4.79435
_cell_length_b     4.79892
_cell_length_c     9.60738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.04391
_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 0.00000 0.37199 1.00000
  V2 V 0.00000 0.00000 0.87766 1.00000
  V3 V 0.24983 0.50000 0.00000 1.00000
  V4 V 0.24954 0.50000 0.50000 1.00000
  V5 V 0.50000 0.74840 0.25386 1.00000
  V6 V 0.50000 0.74840 0.74614 1.00000
  V7 V 0.00000 0.00000 0.12234 1.00000
  V8 V 0.00000 0.00000 0.62801 1.00000
  V9 V 0.75017 0.50000 0.00000 1.00000
  V10 V 0.75046 0.50000 0.50000 1.00000
  V11 V 0.50000 0.25160 0.25386 1.00000
  V12 V 0.50000 0.25160 0.74614 1.00000
  Ge1 Ge 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.24824 1.00000
  Pt2 Pt 0.00000 0.50000 0.75176 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
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