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TiV2Co3

Alexandria ALEX

Alex-ID: agm005706379 · Space group: Cmmm (#65)

Basic Information

Formula
TiV2Co3
Alex-ID
agm005706379
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
150.37
ų
Cell a
4.1274
Å
Cell b
6.5260
Å
Cell c
5.8845
Å
α angle
90.01
°
β angle
90.02
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiV2Co3
Ti
2.00 · 16.7%
V
4.00 · 33.3%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0968
eV/atom
Formation energy
-0.1569
eV/atom
Corrected total energy
-96.8892
eV
Raw total energy
-96.8892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
12.6770
Total magnetisation
9.4472
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Ti2VCo5 V3Co

Computed at

2023-08-25 07:23:49.863185

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: agm005706379).

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 agm005706379
data_agm005706379
_cell_length_a     4.12737
_cell_length_b     6.52603
_cell_length_c     5.88448
_cell_angle_alpha  90.00770
_cell_angle_beta   90.02435
_cell_angle_gamma  71.56534
_cell_volume       150.36689
_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
  Ti1 Ti 0.33663 0.32675 0.00000 1.00000
  Ti2 Ti 0.66337 0.67325 1.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.33406 0.33187 0.50000 1.00000
  V4 V 0.66594 0.66813 0.50000 1.00000
  Co1 Co 0.83256 0.33490 0.74302 1.00000
  Co2 Co 0.49995 1.00000 0.25677 1.00000
  Co3 Co 0.16744 0.66510 0.25698 1.00000
  Co4 Co 0.83254 0.33490 0.25698 1.00000
  Co5 Co 0.16746 0.66510 0.74302 1.00000
  Co6 Co 0.50005 0.00000 0.74323 1.00000
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