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VCdHPt2

Alexandria ALEX

Alex-ID: agm007679197 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
VCdHPt2
Alex-ID
agm007679197
Elements
4
Sites
10
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
134.82
ų
Cell a
2.8539
Å
Cell b
5.6932
Å
Cell c
10.3492
Å
α angle
108.92
°
β angle
90.03
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCdHPt2
V
2.00 · 20.0%
Cd
2.00 · 20.0%
H
2.00 · 20.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-0.2680
eV/atom
Corrected total energy
-53.5963
eV
Raw total energy
-53.5963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0519
eV
DOS at Fermi level
5.7639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2452_spg10

Decomposition

CdHPt Cd2Pt VPt2 VH2

Computed at

2024-11-07 18:26:19.192519

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: agm007679197).

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 agm007679197
data_agm007679197
_cell_length_a     2.85391
_cell_length_b     5.69325
_cell_length_c     10.34915
_cell_angle_alpha  108.92416
_cell_angle_beta   90.02554
_cell_angle_gamma  120.11910
_cell_volume       134.82374
_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 0.76098 0.76085 0.60620 1.00000
  V2 V 0.23902 0.23915 0.39380 1.00000
  Cd1 Cd 0.57802 0.57694 0.87152 1.00000
  Cd2 Cd 0.42198 0.42306 0.12848 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.75638 0.25686 0.61598 1.00000
  Pt2 Pt 0.24362 0.74314 0.38402 1.00000
  Pt3 Pt 0.55143 0.05058 0.83914 1.00000
  Pt4 Pt 0.44857 0.94942 0.16086 1.00000
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