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VTc2Os5

Alexandria ALEX

Alex-ID: agm005850533 · Space group: I4/mmm (#139)

Basic Information

Formula
VTc2Os5
Alex-ID
agm005850533
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
114.60
ų
Cell a
5.4557
Å
Cell b
5.4557
Å
Cell c
5.4454
Å
α angle
119.97
°
β angle
119.97
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VTc2Os5
V
1.00 · 12.5%
Tc
2.00 · 25.0%
Os
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-85.9942
eV
Raw total energy
-85.9942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

TcOs3 V2TcOs

Computed at

2023-09-11 08:26:36

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: agm005850533).

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 agm005850533
data_agm005850533
_cell_length_a     5.45573
_cell_length_b     5.45573
_cell_length_c     5.44536
_cell_angle_alpha  119.97101
_cell_angle_beta   119.97105
_cell_angle_gamma  90.11077
_cell_volume       114.59812
_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 0.77657 0.77917 1.00000 1.00000
  Tc1 Tc 0.27866 0.78067 0.50317 1.00000
  Tc2 Tc 0.77507 0.27709 0.49683 1.00000
  Os1 Os 0.27811 0.27765 0.50000 1.00000
  Os2 Os 0.27803 0.77935 0.00057 1.00000
  Os3 Os 0.77640 0.27773 0.99943 1.00000
  Os4 Os 0.77768 0.77806 0.50000 1.00000
  Os5 Os 0.28248 0.27328 1.00000 1.00000
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