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Ti4V3AgN8

Alexandria ALEX

Alex-ID: agm044720488 · Space group: R-3m (#166)

Basic Information

Formula
Ti4V3AgN8
Alex-ID
agm044720488
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.56
ų
Cell a
6.0288
Å
Cell b
6.0288
Å
Cell c
6.0288
Å
α angle
60.46
°
β angle
60.46
°
γ angle
60.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4V3AgN8
Ti
4.00 · 25.0%
V
3.00 · 18.8%
Ag
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3073
eV/atom
Formation energy
-1.1658
eV/atom
Corrected total energy
-144.0591
eV
Raw total energy
-144.0591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0953
Total magnetisation
3.2840
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ti5N6 VN N2 Ag

Computed at

2024-08-08 03:05:18.621038

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: agm044720488).

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 agm044720488
data_agm044720488
_cell_length_a     6.02877
_cell_length_b     6.02877
_cell_length_c     6.02877
_cell_angle_alpha  60.46198
_cell_angle_beta   60.46198
_cell_angle_gamma  60.46198
_cell_volume       156.56092
_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 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  N1 N 0.73582 0.73582 0.26400 1.00000
  N2 N 0.26400 0.73582 0.73582 1.00000
  N3 N 0.74901 0.74901 0.74901 1.00000
  N4 N 0.73582 0.26400 0.73582 1.00000
  N5 N 0.26418 0.73600 0.26418 1.00000
  N6 N 0.25099 0.25099 0.25099 1.00000
  N7 N 0.73600 0.26418 0.26418 1.00000
  N8 N 0.26418 0.26418 0.73600 1.00000
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