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V3TcOs4

Alexandria ALEX

Alex-ID: agm017603666 · Space group: Pmmm (#47)

Basic Information

Formula
V3TcOs4
Alex-ID
agm017603666
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
112.62
ų
Cell a
2.9920
Å
Cell b
4.3500
Å
Cell c
8.6534
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3TcOs4
V
3.00 · 37.5%
Tc
1.00 · 12.5%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1960
eV/atom
Formation energy
-0.0522
eV/atom
Corrected total energy
-83.0582
eV
Raw total energy
-83.0582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.3060
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

V5Os3 V2TcOs VOs5

Computed at

2024-10-15 09:17:16.656302

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: agm017603666).

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 agm017603666
data_agm017603666
_cell_length_a     2.99197
_cell_length_b     4.35003
_cell_length_c     8.65336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.62484
_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 0.00000 0.00000 0.73978 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  V3 V 0.00000 0.00000 0.26022 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.23379 1.00000
  Os3 Os 0.50000 0.00000 0.50000 1.00000
  Os4 Os 0.50000 0.50000 0.76621 1.00000
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