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VGePt

Alexandria ALEX

Alex-ID: agm002192087 · Space group: Pnma (#62)

Basic Information

Formula
VGePt
Alex-ID
agm002192087
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
181.96
ų
Cell a
3.9727
Å
Cell b
6.1240
Å
Cell c
7.4792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGePt
Ge
4.00 · 33.3%
Pt
4.00 · 33.3%
V
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.3597
eV/atom
Corrected total energy
-83.6127
eV
Raw total energy
-83.6127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
2.3864
Total magnetisation
3.9883
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

V5Ge3 GePt VPt

Computed at

2018-06-18 15:58:50

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: agm002192087).

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 agm002192087
data_agm002192087
_cell_length_a     3.97272
_cell_length_b     6.12404
_cell_length_c     7.47921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.96237
_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 0.25000 0.23234 0.88332 1.00000
  Ge2 Ge 0.25000 0.73234 0.61668 1.00000
  Ge3 Ge 0.75000 0.76766 0.11668 1.00000
  Ge4 Ge 0.75000 0.26766 0.38332 1.00000
  Pt1 Pt 0.25000 0.65002 0.93623 1.00000
  Pt2 Pt 0.25000 0.15002 0.56377 1.00000
  Pt3 Pt 0.75000 0.84998 0.43623 1.00000
  Pt4 Pt 0.75000 0.34998 0.06377 1.00000
  V1 V 0.75000 0.46592 0.68733 1.00000
  V2 V 0.25000 0.03408 0.18733 1.00000
  V3 V 0.75000 0.96592 0.81267 1.00000
  V4 V 0.25000 0.53408 0.31267 1.00000
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