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V3Ir2Pt

Alexandria ALEX

Alex-ID: agm003435233 · Space group: Imma (#74)

Basic Information

Formula
V3Ir2Pt
Alex-ID
agm003435233
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
168.70
ų
Cell a
3.8738
Å
Cell b
7.1853
Å
Cell c
7.1853
Å
α angle
108.24
°
β angle
105.63
°
γ angle
105.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Ir2Pt
V
6.00 · 50.0%
Ir
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.5286
eV/atom
Corrected total energy
-108.6743
eV
Raw total energy
-108.6743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
11.7087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_898_spg74

Decomposition

V3IrPt2 VIr

Computed at

2022-02-15 05:19:59.866179

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: agm003435233).

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 agm003435233
data_agm003435233
_cell_length_a     3.87379
_cell_length_b     7.18534
_cell_length_c     7.18534
_cell_angle_alpha  108.23745
_cell_angle_beta   105.62774
_cell_angle_gamma  105.62774
_cell_volume       168.70118
_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 0.99219 0.15690 0.32735 1.00000
  V2 V 0.49219 0.32735 0.15690 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.00781 0.84310 0.67265 1.00000
  V5 V 0.50000 0.00000 0.50000 1.00000
  V6 V 0.50781 0.67265 0.84310 1.00000
  Ir1 Ir 0.25000 0.91570 0.08430 1.00000
  Ir2 Ir 0.25000 0.25243 0.74757 1.00000
  Ir3 Ir 0.75000 0.08430 0.91570 1.00000
  Ir4 Ir 0.75000 0.74757 0.25243 1.00000
  Pt1 Pt 0.25000 0.58216 0.41784 1.00000
  Pt2 Pt 0.75000 0.41784 0.58216 1.00000
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