Navigation

HEAS Data Platform · Materials Science Database

Ti2V2Pd7

Alexandria ALEX

Alex-ID: agm003319982 · Space group: C2/m (#12)

Basic Information

Formula
Ti2V2Pd7
Alex-ID
agm003319982
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.18
ų
Cell a
6.1753
Å
Cell b
4.7709
Å
Cell c
6.1753
Å
α angle
95.67
°
β angle
100.90
°
γ angle
84.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2V2Pd7
Ti
2.00 · 18.2%
V
2.00 · 18.2%
Pd
7.00 · 63.6%

Energy & Stability

Energy above hull
0.3468
eV/atom
Formation energy
-0.1690
eV/atom
Corrected total energy
-72.2360
eV
Raw total energy
-72.2360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
8.6002
Total magnetisation
0.0259
μB

Additional Information

Prototype ID

A2B2C7_255_spg12

Decomposition

V3Pd2 V7Pd TiPd3

Computed at

2022-01-22 14:27:24.340751

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: agm003319982).

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 agm003319982
data_agm003319982
_cell_length_a     6.17533
_cell_length_b     4.77085
_cell_length_c     6.17533
_cell_angle_alpha  95.67014
_cell_angle_beta   100.89561
_cell_angle_gamma  84.32986
_cell_volume       177.18216
_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 0.80090 0.50000 0.80090 1.00000
  Ti2 Ti 0.19910 0.50000 0.19910 1.00000
  V1 V 0.73484 0.75476 0.26516 1.00000
  V2 V 0.26516 0.24524 0.73484 1.00000
  Pd1 Pd 0.96019 0.24263 0.40004 1.00000
  Pd2 Pd 0.40004 0.75737 0.96019 1.00000
  Pd3 Pd 0.03981 0.75737 0.59996 1.00000
  Pd4 Pd 0.59996 0.24263 0.03981 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Pd6 Pd 0.45801 0.76444 0.54199 1.00000
  Pd7 Pd 0.54199 0.23556 0.45801 1.00000
Get direct link