V6Pt2Se15
Alexandria ALEXAlex-ID: agm007933985 · Space group: P-1 (#2)
Basic Information
Formula
V6Pt2Se15
Alex-ID
agm007933985
Elements
3
Sites
46
Space group
P-1 (#2)
Crystal system
triclinic
Volume
967.28
ų
Cell a
8.2019
Å
Cell b
8.2050
Å
Cell c
15.3618
Å
α angle
85.23
°
β angle
77.88
°
γ angle
73.19
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
V6Pt2Se15
V
12.00 · 26.1%
Pt
4.00 · 8.7%
Se
30.00 · 65.2%
Energy & Stability
Energy above hull
0.0385
eV/atom
Formation energy
-0.5935
eV/atom
Corrected total energy
-265.7942
eV
Raw total energy
-265.7942
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
19.8080
Total magnetisation
2.9918
μB
Additional Information
Prototype ID
A2B6C15_13_spg2
Decomposition
VPt2 PtSe2 VSe2
Computed at
2025-01-30 04:18:19
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: agm007933985).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007933985
data_agm007933985
_cell_length_a 8.20191
_cell_length_b 8.20503
_cell_length_c 15.36185
_cell_angle_alpha 85.22752
_cell_angle_beta 77.88307
_cell_angle_gamma 73.18528
_cell_volume 967.27859
_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 0.60161 0.96974 0.12058 1.00000
V2 V 0.92958 0.64176 0.12063 1.00000
V3 V 0.27140 0.31060 0.11768 1.00000
V4 V 0.72860 0.68940 0.88232 1.00000
V5 V 0.07042 0.35824 0.87937 1.00000
V6 V 0.39839 0.03026 0.87942 1.00000
V7 V 0.71449 0.81924 0.31488 1.00000
V8 V 0.04623 0.48627 0.31772 1.00000
V9 V 0.37984 0.15251 0.31776 1.00000
V10 V 0.62016 0.84749 0.68224 1.00000
V11 V 0.95377 0.51373 0.68228 1.00000
V12 V 0.28551 0.18076 0.68512 1.00000
Pt1 Pt 0.50000 0.00000 0.50000 1.00000
Pt2 Pt 0.83301 0.66791 0.49910 1.00000
Pt3 Pt 0.16699 0.33209 0.50090 1.00000
Pt4 Pt 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.40305 0.86548 0.39033 1.00000
Se2 Se 0.73499 0.53327 0.38999 1.00000
Se3 Se 0.06830 0.19909 0.39125 1.00000
Se4 Se 0.93170 0.80091 0.60875 1.00000
Se5 Se 0.26501 0.46673 0.61001 1.00000
Se6 Se 0.59695 0.13452 0.60967 1.00000
Se7 Se 0.32551 0.44826 0.36802 1.00000
Se8 Se 0.66014 0.11402 0.36670 1.00000
Se9 Se 0.99242 0.78288 0.36610 1.00000
Se10 Se 0.00758 0.21712 0.63390 1.00000
Se11 Se 0.33986 0.88598 0.63330 1.00000
Se12 Se 0.67449 0.55174 0.63198 1.00000
Se13 Se 0.62091 0.68772 0.19947 1.00000
Se14 Se 0.95956 0.35629 0.19835 1.00000
Se15 Se 0.28996 0.02586 0.19840 1.00000
Se16 Se 0.71004 0.97414 0.80160 1.00000
Se17 Se 0.04044 0.64371 0.80165 1.00000
Se18 Se 0.37909 0.31228 0.80053 1.00000
Se19 Se 0.47422 0.81863 0.00894 1.00000
Se20 Se 0.81558 0.47700 0.00901 1.00000
Se21 Se 0.15253 0.15554 0.00880 1.00000
Se22 Se 0.84747 0.84446 0.99120 1.00000
Se23 Se 0.18442 0.52300 0.99099 1.00000
Se24 Se 0.52578 0.18137 0.99106 1.00000
Se25 Se 0.87436 0.93281 0.17532 1.00000
Se26 Se 0.20195 0.60138 0.18020 1.00000
Se27 Se 0.54144 0.26179 0.18033 1.00000
Se28 Se 0.45856 0.73821 0.81967 1.00000
Se29 Se 0.79805 0.39862 0.81980 1.00000
Se30 Se 0.12564 0.06719 0.82468 1.00000
