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Sc2V2Ir

Alexandria ALEX

Alex-ID: agm003014682 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc2V2Ir
Alex-ID
agm003014682
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
179.07
ų
Cell a
6.2961
Å
Cell b
6.2961
Å
Cell c
4.5172
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2V2Ir
Sc
4.00 · 40.0%
Ir
2.00 · 20.0%
V
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3483
eV/atom
Formation energy
-0.1466
eV/atom
Corrected total energy
-80.9881
eV
Raw total energy
-80.9881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.6261
Total magnetisation
0.0038
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

V7Ir Sc11Ir4 V

Computed at

2020-07-07 14:53:54

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: agm003014682).

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 agm003014682
data_agm003014682
_cell_length_a     6.29612
_cell_length_b     6.29612
_cell_length_c     4.51725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.06857
_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
  Sc1 Sc 0.16929 0.66929 0.50000 1.00000
  Sc2 Sc 0.66929 0.83071 0.50000 1.00000
  Sc3 Sc 0.83071 0.33071 0.50000 1.00000
  Sc4 Sc 0.33071 0.16929 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  V1 V 0.36374 0.86374 0.00000 1.00000
  V2 V 0.86374 0.63626 0.00000 1.00000
  V3 V 0.63626 0.13626 0.00000 1.00000
  V4 V 0.13626 0.36374 0.00000 1.00000
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