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V2TcIr5

Alexandria ALEX

Alex-ID: agm006005035 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
V2TcIr5
Alex-ID
agm006005035
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
226.63
ų
Cell a
3.8481
Å
Cell b
5.4236
Å
Cell c
10.8587
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2TcIr5
V
4.00 · 25.0%
Tc
2.00 · 12.5%
Ir
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.4303
eV/atom
Corrected total energy
-152.7009
eV
Raw total energy
-152.7009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
11.7342
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Tc3Ir VIr3 VTc

Computed at

2023-09-05 15:07:26

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: agm006005035).

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 agm006005035
data_agm006005035
_cell_length_a     3.84814
_cell_length_b     5.42362
_cell_length_c     10.85865
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.62912
_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 0.75223 0.12315 1.00000
  V2 V 0.50000 0.24777 0.87685 1.00000
  V3 V 0.50000 0.74777 0.62315 1.00000
  V4 V 0.50000 0.25223 0.37685 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.99793 0.24900 1.00000
  Ir4 Ir 0.00000 0.00207 0.75100 1.00000
  Ir5 Ir 0.00000 0.50207 0.74900 1.00000
  Ir6 Ir 0.00000 0.49793 0.25100 1.00000
  Ir7 Ir 0.50000 0.74633 0.37661 1.00000
  Ir8 Ir 0.50000 0.25367 0.62339 1.00000
  Ir9 Ir 0.50000 0.75367 0.87661 1.00000
  Ir10 Ir 0.50000 0.24633 0.12339 1.00000
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