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V3Cr3Tc

Alexandria ALEX

Alex-ID: agm005993914 · Space group: Cmmm (#65)

Basic Information

Formula
V3Cr3Tc
Alex-ID
agm005993914
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
189.76
ų
Cell a
5.7854
Å
Cell b
5.7854
Å
Cell c
5.6706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Cr3Tc
V
6.00 · 42.9%
Cr
6.00 · 42.9%
Tc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.4021
eV/atom
Formation energy
0.2145
eV/atom
Corrected total energy
-130.1806
eV
Raw total energy
-130.1806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
12.6488
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

VCr2 V3Tc2

Computed at

2023-08-06 20:51:26.763475

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: agm005993914).

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 agm005993914
data_agm005993914
_cell_length_a     5.78539
_cell_length_b     5.78537
_cell_length_c     5.67063
_cell_angle_alpha  90.00056
_cell_angle_beta   90.00054
_cell_angle_gamma  91.10504
_cell_volume       189.76437
_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 0.23864 0.23865 0.50001 1.00000
  V2 V 0.27649 0.72350 0.50000 1.00000
  V3 V 0.72351 0.27650 0.50000 1.00000
  V4 V 0.24049 0.75949 0.00000 1.00000
  V5 V 0.75951 0.24051 1.00000 1.00000
  V6 V 0.76136 0.76135 0.49999 1.00000
  Cr1 Cr 0.00000 0.00000 0.75005 1.00000
  Cr2 Cr 0.50000 0.00000 0.25226 1.00000
  Cr3 Cr 0.00000 0.50000 0.25226 1.00000
  Cr4 Cr 0.50000 1.00000 0.74774 1.00000
  Cr5 Cr 1.00000 0.50000 0.74774 1.00000
  Cr6 Cr 1.00000 1.00000 0.24995 1.00000
  Tc1 Tc 0.27848 0.27849 0.00000 1.00000
  Tc2 Tc 0.72152 0.72151 1.00000 1.00000
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