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VCu(H2Pt)3

Alexandria ALEX

Alex-ID: agm006754271 · Space group: R3 (#146)

Basic Information

Formula
VCu(H2Pt)3
Alex-ID
agm006754271
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
104.05
ų
Cell a
4.7160
Å
Cell b
4.7160
Å
Cell c
4.7160
Å
α angle
94.08
°
β angle
94.08
°
γ angle
94.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCu(H2Pt)3
V
1.00 · 9.1%
Cu
1.00 · 9.1%
H
6.00 · 54.5%
Pt
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1815
eV/atom
Formation energy
-0.0011
eV/atom
Corrected total energy
-50.9934
eV
Raw total energy
-50.9934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3779
eV
DOS at Fermi level
0.9651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_118_spg146

Decomposition

Cu3Pt H10Pt CuPt VPt2

Computed at

2024-01-28 05:32:31.252072

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: agm006754271).

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 agm006754271
data_agm006754271
_cell_length_a     4.71602
_cell_length_b     4.71602
_cell_length_c     4.71602
_cell_angle_alpha  94.07994
_cell_angle_beta   94.07994
_cell_angle_gamma  94.07994
_cell_volume       104.05102
_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 0.57213 0.57213 0.57213 1.00000
  Cu1 Cu 0.15741 0.15741 0.15741 1.00000
  H1 H 0.30919 0.14745 0.52430 1.00000
  H2 H 0.14745 0.52430 0.30919 1.00000
  H3 H 0.77230 0.98409 0.52760 1.00000
  H4 H 0.98409 0.52760 0.77230 1.00000
  H5 H 0.52760 0.77230 0.98409 1.00000
  H6 H 0.52430 0.30919 0.14745 1.00000
  Pt1 Pt 0.83714 0.62442 0.11448 1.00000
  Pt2 Pt 0.11448 0.83714 0.62442 1.00000
  Pt3 Pt 0.62442 0.11448 0.83714 1.00000
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