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V6FeTc5

Alexandria ALEX

Alex-ID: agm006116450 · Space group: Immm (#71)

Basic Information

Formula
V6FeTc5
Alex-ID
agm006116450
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
162.42
ų
Cell a
4.2531
Å
Cell b
6.0169
Å
Cell c
7.3388
Å
α angle
114.20
°
β angle
106.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6FeTc5
Tc
5.00 · 41.7%
Fe
1.00 · 8.3%
V
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.3169
eV/atom
Corrected total energy
-118.8071
eV
Raw total energy
-118.8071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
7.2001
Total magnetisation
0.6490
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

V3Tc2 VFe3 VTc

Computed at

2023-09-11 06:18:30.385775

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: agm006116450).

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 agm006116450
data_agm006116450
_cell_length_a     4.25307
_cell_length_b     6.01691
_cell_length_c     7.33876
_cell_angle_alpha  114.20094
_cell_angle_beta   106.84382
_cell_angle_gamma  90.00051
_cell_volume       162.42228
_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
  Tc1 Tc 0.66393 0.16393 0.32787 1.00000
  Tc2 Tc 0.33274 0.33274 0.66549 1.00000
  Tc3 Tc 0.00000 0.50000 0.00000 1.00000
  Tc4 Tc 0.66726 0.66726 0.33451 1.00000
  Tc5 Tc 0.33607 0.83607 0.67213 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  V1 V 0.83444 0.58542 0.66887 1.00000
  V2 V 0.83443 0.08345 0.66887 1.00000
  V3 V 0.50002 0.75192 1.00000 1.00000
  V4 V 0.49998 0.24808 0.00000 1.00000
  V5 V 0.16557 0.91655 0.33113 1.00000
  V6 V 0.16556 0.41458 0.33113 1.00000
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