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V2CuPt2

Alexandria ALEX

Alex-ID: agm003405486 · Space group: Cmc2_1 (#36)

Basic Information

Formula
V2CuPt2
Alex-ID
agm003405486
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
145.95
ų
Cell a
4.0447
Å
Cell b
5.4345
Å
Cell c
6.9411
Å
α angle
90.00
°
β angle
106.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CuPt2
V
4.00 · 40.0%
Cu
2.00 · 20.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2539
eV/atom
Formation energy
-0.1840
eV/atom
Corrected total energy
-70.9868
eV
Raw total energy
-70.9868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
9.8664
Total magnetisation
4.4009
μB

Additional Information

Prototype ID

AB2C2_83_spg36

Decomposition

Cu VPt

Computed at

2022-02-12 02:32:52.261430

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: agm003405486).

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 agm003405486
data_agm003405486
_cell_length_a     4.04466
_cell_length_b     5.43450
_cell_length_c     6.94115
_cell_angle_alpha  90.00000
_cell_angle_beta   106.93902
_cell_angle_gamma  90.00000
_cell_volume       145.95192
_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 0.39404 0.57780 0.78807 1.00000
  V2 V 0.80083 0.85239 0.60167 1.00000
  V3 V 0.19917 0.35239 0.39833 1.00000
  V4 V 0.60596 0.07780 0.21193 1.00000
  Cu1 Cu 0.40115 0.07788 0.80230 1.00000
  Cu2 Cu 0.59885 0.57788 0.19770 1.00000
  Pt1 Pt 0.99285 0.81049 0.98569 1.00000
  Pt2 Pt 0.80033 0.31580 0.60067 1.00000
  Pt3 Pt 0.19967 0.81580 0.39933 1.00000
  Pt4 Pt 0.00715 0.31049 0.01431 1.00000
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