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TiV4(CoGe)5

Alexandria ALEX

Alex-ID: agm021305935 · Space group: R3m (#160)

Basic Information

Formula
TiV4(CoGe)5
Alex-ID
agm021305935
Elements
4
Sites
15
Space group
R3m (#160)
Crystal system
trigonal
Volume
212.77
ų
Cell a
16.2302
Å
Cell b
16.2302
Å
Cell c
16.2302
Å
α angle
13.84
°
β angle
13.84
°
γ angle
13.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiV4(CoGe)5
Ti
1.00 · 6.7%
V
4.00 · 26.7%
Co
5.00 · 33.3%
Ge
5.00 · 33.3%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.4093
eV/atom
Corrected total energy
-109.2152
eV
Raw total energy
-109.2152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D5_4_spg160

Decomposition

TiCoGe VCoGe

Computed at

2024-12-09 22:03:11

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: agm021305935).

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 agm021305935
data_agm021305935
_cell_length_a     16.23021
_cell_length_b     16.23021
_cell_length_c     16.23021
_cell_angle_alpha  13.83581
_cell_angle_beta   13.83581
_cell_angle_gamma  13.83581
_cell_volume       212.77165
_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 0.95098 0.95098 0.95098 1.00000
  V1 V 0.35108 0.35108 0.35108 1.00000
  V2 V 0.75087 0.75087 0.75087 1.00000
  V3 V 0.15024 0.15024 0.15024 1.00000
  V4 V 0.54967 0.54967 0.54967 1.00000
  Co1 Co 0.00245 0.00245 0.00245 1.00000
  Co2 Co 0.40127 0.40127 0.40127 1.00000
  Co3 Co 0.80044 0.80044 0.80044 1.00000
  Co4 Co 0.19966 0.19966 0.19966 1.00000
  Co5 Co 0.59937 0.59937 0.59937 1.00000
  Ge1 Ge 0.65109 0.65109 0.65109 1.00000
  Ge2 Ge 0.24901 0.24901 0.24901 1.00000
  Ge3 Ge 0.84992 0.84992 0.84992 1.00000
  Ge4 Ge 0.05150 0.05150 0.05150 1.00000
  Ge5 Ge 0.45067 0.45067 0.45067 1.00000
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