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HEAS Data Platform · Materials Science Database

Ti2VPt8

Alexandria ALEX

Alex-ID: agm003526344 · Space group: C2/m (#12)

Basic Information

Formula
Ti2VPt8
Alex-ID
agm003526344
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.94
ų
Cell a
3.9381
Å
Cell b
5.6083
Å
Cell c
8.9270
Å
α angle
110.93
°
β angle
102.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2VPt8
Ti
2.00 · 18.2%
V
1.00 · 9.1%
Pt
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2349
eV/atom
Formation energy
-0.5187
eV/atom
Corrected total energy
-79.3187
eV
Raw total energy
-79.3187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5964
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_321_spg12

Decomposition

VPt2 TiPt3

Computed at

2022-03-18 10:11:56.747382

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: agm003526344).

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 agm003526344
data_agm003526344
_cell_length_a     3.93808
_cell_length_b     5.60832
_cell_length_c     8.92699
_cell_angle_alpha  110.92998
_cell_angle_beta   102.74262
_cell_angle_gamma  90.00000
_cell_volume       178.94383
_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 0.81103 0.23988 0.62207 1.00000
  Ti2 Ti 0.18897 0.76012 0.37793 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.38749 0.55687 0.77498 1.00000
  Pt2 Pt 0.63924 0.96712 0.27848 1.00000
  Pt3 Pt 0.78221 0.68839 0.56443 1.00000
  Pt4 Pt 0.97986 0.25117 0.95972 1.00000
  Pt5 Pt 0.21779 0.31161 0.43557 1.00000
  Pt6 Pt 0.36076 0.03288 0.72152 1.00000
  Pt7 Pt 0.61251 0.44313 0.22502 1.00000
  Pt8 Pt 0.02014 0.74883 0.04028 1.00000
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