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Ti5V3Te20

Alexandria ALEX

Alex-ID: agm008196883 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ti5V3Te20
Alex-ID
agm008196883
Elements
3
Sites
28
Space group
Pm (#6)
Crystal system
monoclinic
Volume
786.02
ų
Cell a
11.3151
Å
Cell b
3.7035
Å
Cell c
19.0061
Å
α angle
90.00
°
β angle
99.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5V3Te20
Ti
5.00 · 17.9%
V
3.00 · 10.7%
Te
20.00 · 71.4%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.4631
eV/atom
Corrected total energy
-142.6295
eV
Raw total energy
-142.6295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
11.1301
Total magnetisation
4.7004
μB

Additional Information

Prototype ID

A3B5C20_3_spg6

Decomposition

TiTe5 VTe2 TiTe2

Computed at

2025-01-07 06:04:58

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: agm008196883).

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 agm008196883
data_agm008196883
_cell_length_a     11.31509
_cell_length_b     3.70345
_cell_length_c     19.00615
_cell_angle_alpha  90.00000
_cell_angle_beta   99.28454
_cell_angle_gamma  90.00000
_cell_volume       786.01706
_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 0.26574 0.00000 0.63686 1.00000
  Ti2 Ti 0.77020 0.00000 0.13655 1.00000
  Ti3 Ti 0.23060 0.50000 0.86302 1.00000
  Ti4 Ti 0.73012 0.50000 0.36311 1.00000
  Ti5 Ti 0.62454 0.50000 0.72378 1.00000
  V1 V 0.12503 0.50000 0.22373 1.00000
  V2 V 0.87889 0.00000 0.77687 1.00000
  V3 V 0.37536 0.00000 0.27607 1.00000
  Te1 Te 0.28480 0.50000 0.52455 1.00000
  Te2 Te 0.78639 0.50000 0.02323 1.00000
  Te3 Te 0.21517 0.00000 0.97657 1.00000
  Te4 Te 0.71408 0.00000 0.47648 1.00000
  Te5 Te 0.37403 0.50000 0.74201 1.00000
  Te6 Te 0.87872 0.50000 0.24204 1.00000
  Te7 Te 0.12082 0.00000 0.75803 1.00000
  Te8 Te 0.62159 0.00000 0.25767 1.00000
  Te9 Te 0.08026 0.50000 0.58645 1.00000
  Te10 Te 0.58498 0.50000 0.08765 1.00000
  Te11 Te 0.41671 0.00000 0.91242 1.00000
  Te12 Te 0.91534 0.00000 0.41193 1.00000
  Te13 Te 0.52539 0.00000 0.62091 1.00000
  Te14 Te 0.02613 0.00000 0.12390 1.00000
  Te15 Te 0.97558 0.50000 0.87819 1.00000
  Te16 Te 0.47408 0.50000 0.37579 1.00000
  Te17 Te 0.67080 0.00000 0.83136 1.00000
  Te18 Te 0.17068 0.00000 0.32927 1.00000
  Te19 Te 0.83428 0.50000 0.67100 1.00000
  Te20 Te 0.32968 0.50000 0.17055 1.00000
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