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V2Co5Ir

Alexandria ALEX

Alex-ID: agm044605855 · Space group: Pbam (#55)

Basic Information

Formula
V2Co5Ir
Alex-ID
agm044605855
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
183.36
ų
Cell a
3.5641
Å
Cell b
5.0744
Å
Cell c
10.1386
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Co5Ir
V
4.00 · 25.0%
Co
10.00 · 62.5%
Ir
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.2146
eV/atom
Corrected total energy
-128.8676
eV
Raw total energy
-128.8676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
14.8332
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C5_1315_spg10

Decomposition

VCo3 VCo2Ir

Computed at

2024-11-26 15:51:36.798347

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: agm044605855).

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 agm044605855
data_agm044605855
_cell_length_a     3.56412
_cell_length_b     5.07437
_cell_length_c     10.13863
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.36401
_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 0.50000 0.25898 0.13039 1.00000
  V2 V 0.50000 0.74102 0.86961 1.00000
  V3 V 0.50000 0.24102 0.63039 1.00000
  V4 V 0.50000 0.75898 0.36961 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.49560 0.24853 1.00000
  Co4 Co 0.00000 0.50440 0.75147 1.00000
  Co5 Co 0.00000 0.00440 0.74853 1.00000
  Co6 Co 0.00000 0.99560 0.25147 1.00000
  Co7 Co 0.50000 0.24070 0.37145 1.00000
  Co8 Co 0.50000 0.75930 0.62855 1.00000
  Co9 Co 0.50000 0.25930 0.87145 1.00000
  Co10 Co 0.50000 0.74070 0.12855 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
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