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VHg(H4Pt)2

Alexandria ALEX

Alex-ID: agm007471007 · Space group: C2/m (#12)

Basic Information

Formula
VHg(H4Pt)2
Alex-ID
agm007471007
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.99
ų
Cell a
4.8922
Å
Cell b
2.9170
Å
Cell c
9.2706
Å
α angle
62.02
°
β angle
103.11
°
γ angle
107.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VHg(H4Pt)2
V
1.00 · 8.3%
Hg
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2042
eV/atom
Formation energy
0.0371
eV/atom
Corrected total energy
-47.1286
eV
Raw total energy
-47.1286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0778
eV
DOS at Fermi level
2.7069
Total magnetisation
0.9263
μB

Additional Information

Prototype ID

ABC2D8_776_spg12

Decomposition

H10Pt HgH4 VH2 VPt2

Computed at

2024-02-09 13:34:05

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: agm007471007).

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 agm007471007
data_agm007471007
_cell_length_a     4.89223
_cell_length_b     2.91704
_cell_length_c     9.27055
_cell_angle_alpha  62.02496
_cell_angle_beta   103.11027
_cell_angle_gamma  107.23575
_cell_volume       110.98618
_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 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.83737 0.33437 0.39047 1.00000
  H2 H 0.19096 0.07709 0.34448 1.00000
  H3 H 0.16263 0.66563 0.60953 1.00000
  H4 H 0.80904 0.92291 0.65552 1.00000
  H5 H 0.49425 0.00928 0.82466 1.00000
  H6 H 0.50575 0.99072 0.17534 1.00000
  H7 H 0.66547 0.45604 0.58441 1.00000
  H8 H 0.33453 0.54396 0.41559 1.00000
  Pt1 Pt 0.17581 0.98781 0.73308 1.00000
  Pt2 Pt 0.82419 0.01219 0.26692 1.00000
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