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V(Te3Pd)2

Alexandria ALEX

Alex-ID: agm005690128 · Space group: C2/m (#12)

Basic Information

Formula
V(Te3Pd)2
Alex-ID
agm005690128
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.49
ų
Cell a
4.1613
Å
Cell b
6.3194
Å
Cell c
11.8964
Å
α angle
119.00
°
β angle
90.00
°
γ angle
109.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(Te3Pd)2
V
1.00 · 11.1%
Te
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.2508
eV/atom
Corrected total energy
-40.6118
eV
Raw total energy
-40.6118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
5.9977
Total magnetisation
1.8783
μB

Additional Information

Prototype ID

AB2C6_1452_spg12

Decomposition

VTe2 Te2Pd

Computed at

2023-07-10 13:59:20.599641

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: agm005690128).

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 agm005690128
data_agm005690128
_cell_length_a     4.16129
_cell_length_b     6.31936
_cell_length_c     11.89635
_cell_angle_alpha  118.99681
_cell_angle_beta   90.00000
_cell_angle_gamma  109.22325
_cell_volume       253.49283
_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
  V1 V 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.99288 0.98577 0.72755 1.00000
  Te2 Te 0.66544 0.33088 0.05680 1.00000
  Te3 Te 0.33456 0.66912 0.94320 1.00000
  Te4 Te 0.67402 0.34804 0.60558 1.00000
  Te5 Te 0.32598 0.65196 0.39442 1.00000
  Te6 Te 0.00712 0.01423 0.27245 1.00000
  Pd1 Pd 0.66718 0.33437 0.83066 1.00000
  Pd2 Pd 0.33282 0.66563 0.16934 1.00000
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