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TiVAg

Alexandria ALEX

Alex-ID: agm005678925 · Space group: R-3m (#166)

Basic Information

Formula
TiVAg
Alex-ID
agm005678925
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
110.00
ų
Cell a
4.0849
Å
Cell b
4.0849
Å
Cell c
7.9687
Å
α angle
75.15
°
β angle
75.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiVAg
Ti
2.00 · 33.3%
V
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3759
eV/atom
Formation energy
0.3388
eV/atom
Corrected total energy
-37.6970
eV
Raw total energy
-37.6970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
7.3953
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_386_spg166

Decomposition

V TiAg

Computed at

2023-06-18 13:20:30.907059

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: agm005678925).

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 agm005678925
data_agm005678925
_cell_length_a     4.08488
_cell_length_b     4.08488
_cell_length_c     7.96873
_cell_angle_alpha  75.14897
_cell_angle_beta   75.14897
_cell_angle_gamma  59.99999
_cell_volume       109.99515
_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 0.56421 0.56421 0.30736 1.00000
  Ti2 Ti 0.43579 0.43579 0.69264 1.00000
  V1 V 0.17431 0.17431 0.47707 1.00000
  V2 V 0.82569 0.82569 0.52293 1.00000
  Ag1 Ag 0.29913 0.29913 0.10260 1.00000
  Ag2 Ag 0.70087 0.70087 0.89740 1.00000
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