Navigation

HEAS Data Platform · Materials Science Database

VNi4Ir

Alexandria ALEX

Alex-ID: agm003746992 · Space group: Cmcm (#63)

Basic Information

Formula
VNi4Ir
Alex-ID
agm003746992
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
141.54
ų
Cell a
4.0427
Å
Cell b
6.4058
Å
Cell c
7.4695
Å
α angle
104.96
°
β angle
90.01
°
γ angle
129.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VNi4Ir
V
2.00 · 16.7%
Ni
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-0.1600
eV/atom
Corrected total energy
-84.1501
eV
Raw total energy
-84.1500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
10.6542
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC4_1175_spg13

Decomposition

VNi8 VNi3 VIr3

Computed at

2022-04-19 10:33:52.296900

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: agm003746992).

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 agm003746992
data_agm003746992
_cell_length_a     4.04272
_cell_length_b     6.40581
_cell_length_c     7.46955
_cell_angle_alpha  104.95625
_cell_angle_beta   90.00648
_cell_angle_gamma  129.11204
_cell_volume       141.54067
_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 0.37327 0.62327 0.24654 1.00000
  V2 V 0.62673 0.37673 0.75346 1.00000
  Ni1 Ni 0.20790 0.95796 0.41572 1.00000
  Ni2 Ni 0.04344 0.79274 0.08316 1.00000
  Ni3 Ni 0.29218 0.54223 0.58428 1.00000
  Ni4 Ni 0.46028 0.70958 0.91684 1.00000
  Ni5 Ni 0.79210 0.04204 0.58428 1.00000
  Ni6 Ni 0.70782 0.45777 0.41572 1.00000
  Ni7 Ni 0.95656 0.20726 0.91684 1.00000
  Ni8 Ni 0.53972 0.29042 0.08316 1.00000
  Ir1 Ir 0.87570 0.12570 0.25139 1.00000
  Ir2 Ir 0.12430 0.87430 0.74861 1.00000
Get direct link