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V4MoPt12

Alexandria ALEX

Alex-ID: agm006014063 · Space group: Im-3m (#229)

Basic Information

Formula
V4MoPt12
Alex-ID
agm006014063
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
279.28
ų
Cell a
7.1322
Å
Cell b
7.1322
Å
Cell c
7.1322
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4MoPt12
V
4.00 · 23.5%
Mo
1.00 · 5.9%
Pt
12.00 · 70.6%

Energy & Stability

Energy above hull
0.4148
eV/atom
Formation energy
-0.0399
eV/atom
Corrected total energy
-121.0402
eV
Raw total energy
-121.0402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.7869
Total magnetisation
7.6419
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

VPt3 VPt2 MoPt2

Computed at

2023-08-07 16:57:35.640230

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: agm006014063).

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 agm006014063
data_agm006014063
_cell_length_a     7.13217
_cell_length_b     7.13217
_cell_length_c     7.13217
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       279.28172
_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 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  V4 V 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.29415 0.29415 1.00000
  Pt2 Pt 1.00000 0.70585 0.70585 1.00000
  Pt3 Pt 0.70585 0.70585 0.00000 1.00000
  Pt4 Pt 0.29415 0.29415 1.00000 1.00000
  Pt5 Pt 0.29415 0.00000 0.29415 1.00000
  Pt6 Pt 0.70585 1.00000 0.70585 1.00000
  Pt7 Pt 0.50000 0.25000 0.75000 1.00000
  Pt8 Pt 0.50000 0.75000 0.25000 1.00000
  Pt9 Pt 0.75000 0.25000 0.50000 1.00000
  Pt10 Pt 0.25000 0.75000 0.50000 1.00000
  Pt11 Pt 0.75000 0.50000 0.25000 1.00000
  Pt12 Pt 0.25000 0.50000 0.75000 1.00000
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