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V5(IrPt2)2

Alexandria ALEX

Alex-ID: agm005671463 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
V5(IrPt2)2
Alex-ID
agm005671463
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
318.57
ų
Cell a
2.7484
Å
Cell b
6.9375
Å
Cell c
16.7079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5(IrPt2)2
V
10.00 · 45.5%
Ir
4.00 · 18.2%
Pt
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.5068
eV/atom
Corrected total energy
-186.4833
eV
Raw total energy
-186.4833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

V4IrPt3 VPt2 VIr3

Computed at

2023-06-22 17:22:49.943391

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: agm005671463).

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 agm005671463
data_agm005671463
_cell_length_a     2.74839
_cell_length_b     6.93746
_cell_length_c     16.70787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.56658
_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 0.00000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.25955 0.20923 1.00000
  V4 V 0.00000 0.74045 0.79077 1.00000
  V5 V 0.00000 0.75955 0.29077 1.00000
  V6 V 0.00000 0.24045 0.70923 1.00000
  V7 V 0.00000 0.35634 0.43398 1.00000
  V8 V 0.00000 0.64366 0.56602 1.00000
  V9 V 0.00000 0.85634 0.06602 1.00000
  V10 V 0.00000 0.14366 0.93398 1.00000
  Ir1 Ir 0.50000 0.45256 0.30700 1.00000
  Ir2 Ir 0.50000 0.54744 0.69300 1.00000
  Ir3 Ir 0.50000 0.95256 0.19300 1.00000
  Ir4 Ir 0.50000 0.04744 0.80700 1.00000
  Pt1 Pt 0.50000 0.29096 0.56777 1.00000
  Pt2 Pt 0.50000 0.70904 0.43223 1.00000
  Pt3 Pt 0.50000 0.79096 0.93223 1.00000
  Pt4 Pt 0.50000 0.20904 0.06777 1.00000
  Pt5 Pt 0.50000 0.42856 0.85672 1.00000
  Pt6 Pt 0.50000 0.57144 0.14328 1.00000
  Pt7 Pt 0.50000 0.92856 0.64328 1.00000
  Pt8 Pt 0.50000 0.07144 0.35672 1.00000
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