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V3CrTc3

Alexandria ALEX

Alex-ID: agm005993924 · Space group: Cmmm (#65)

Basic Information

Formula
V3CrTc3
Alex-ID
agm005993924
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
205.06
ų
Cell a
5.9100
Å
Cell b
5.9100
Å
Cell c
5.8722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3CrTc3
V
6.00 · 42.9%
Cr
2.00 · 14.3%
Tc
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3951
eV/atom
Formation energy
0.0796
eV/atom
Corrected total energy
-135.0393
eV
Raw total energy
-135.0393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
11.2735
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Cr VTc

Computed at

2023-08-07 21:25:07.107052

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: agm005993924).

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 agm005993924
data_agm005993924
_cell_length_a     5.91004
_cell_length_b     5.91004
_cell_length_c     5.87222
_cell_angle_alpha  90.00054
_cell_angle_beta   90.00054
_cell_angle_gamma  88.77632
_cell_volume       205.06118
_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 0.27501 0.27501 0.50002 1.00000
  V2 V 0.24200 0.75800 0.50000 1.00000
  V3 V 0.75800 0.24200 0.50000 1.00000
  V4 V 0.30684 0.69316 0.00000 1.00000
  V5 V 0.69316 0.30684 1.00000 1.00000
  V6 V 0.72499 0.72499 0.49998 1.00000
  Cr1 Cr 0.23850 0.23850 0.00002 1.00000
  Cr2 Cr 0.76150 0.76150 0.99998 1.00000
  Tc1 Tc 0.00001 0.00001 0.75486 1.00000
  Tc2 Tc 0.49999 1.00000 0.24924 1.00000
  Tc3 Tc 1.00000 0.49999 0.24924 1.00000
  Tc4 Tc 0.50001 0.00000 0.75076 1.00000
  Tc5 Tc 0.00000 0.50001 0.75076 1.00000
  Tc6 Tc 0.99999 0.99999 0.24514 1.00000
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