Navigation

HEAS Data Platform · Materials Science Database

V8Cr2Tc

Alexandria ALEX

Alex-ID: agm003523966 · Space group: C2/m (#12)

Basic Information

Formula
V8Cr2Tc
Alex-ID
agm003523966
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.77
ų
Cell a
5.0088
Å
Cell b
5.7236
Å
Cell c
5.7236
Å
α angle
90.49
°
β angle
83.24
°
γ angle
83.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V8Cr2Tc
V
8.00 · 72.7%
Cr
2.00 · 18.2%
Tc
1.00 · 9.1%

Energy & Stability

Energy above hull
0.6849
eV/atom
Formation energy
0.5479
eV/atom
Corrected total energy
-96.5342
eV
Raw total energy
-96.5342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_314_spg12

Decomposition

V5Cr2 V4Tc V5Cr3

Computed at

2022-03-18 12:34:21.347461

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: agm003523966).

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 agm003523966
data_agm003523966
_cell_length_a     5.00878
_cell_length_b     5.72357
_cell_length_c     5.72357
_cell_angle_alpha  90.48675
_cell_angle_beta   83.23535
_cell_angle_gamma  83.23535
_cell_volume       161.76552
_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 0.72293 0.08716 0.60502 1.00000
  V2 V 0.27707 0.39498 0.91284 1.00000
  V3 V 0.95767 0.30203 0.30203 1.00000
  V4 V 0.04233 0.69797 0.69797 1.00000
  V5 V 0.72293 0.60502 0.08716 1.00000
  V6 V 0.27707 0.91284 0.39498 1.00000
  V7 V 0.35125 0.41605 0.41605 1.00000
  V8 V 0.64875 0.58395 0.58395 1.00000
  Cr1 Cr 0.53783 0.13806 0.13806 1.00000
  Cr2 Cr 0.46217 0.86194 0.86194 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Get direct link