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V12InPS15

Alexandria ALEX

Alex-ID: agm021509159 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
V12InPS15
Alex-ID
agm021509159
Elements
4
Sites
29
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
468.33
ų
Cell a
9.1014
Å
Cell b
9.1014
Å
Cell c
6.5284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V12InPS15
V
12.00 · 41.4%
In
1.00 · 3.4%
P
1.00 · 3.4%
S
15.00 · 51.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.3037
eV/atom
Corrected total energy
-217.3216
eV
Raw total energy
-207.3697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5075
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC12D15_1_spg174

Decomposition

V3S4 V4P3 V2S3 In

Computed at

2025-02-28 15:52:56

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: agm021509159).

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 agm021509159
data_agm021509159
_cell_length_a     9.10145
_cell_length_b     9.10145
_cell_length_c     6.52837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       468.33484
_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 0.45527 0.29794 0.50000 1.00000
  V2 V 0.45528 0.29982 0.00000 1.00000
  V3 V 0.70206 0.15733 0.50000 1.00000
  V4 V 0.70018 0.15546 0.00000 1.00000
  V5 V 0.84267 0.54473 0.50000 1.00000
  V6 V 0.84454 0.54472 0.00000 1.00000
  V7 V 0.21220 0.03860 0.25608 1.00000
  V8 V 0.21220 0.03860 0.74392 1.00000
  V9 V 0.96140 0.17359 0.25608 1.00000
  V10 V 0.96140 0.17359 0.74392 1.00000
  V11 V 0.82641 0.78780 0.25608 1.00000
  V12 V 0.82641 0.78780 0.74392 1.00000
  In1 In 0.33333 0.66667 0.50000 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  S1 S 0.38567 0.01487 0.50000 1.00000
  S2 S 0.38214 0.01514 0.00000 1.00000
  S3 S 0.98513 0.37080 0.50000 1.00000
  S4 S 0.98486 0.36700 0.00000 1.00000
  S5 S 0.62920 0.61433 0.50000 1.00000
  S6 S 0.63300 0.61786 0.00000 1.00000
  S7 S 0.28318 0.32257 0.25045 1.00000
  S8 S 0.28318 0.32257 0.74955 1.00000
  S9 S 0.67743 0.96061 0.25045 1.00000
  S10 S 0.67743 0.96061 0.74955 1.00000
  S11 S 0.03939 0.71682 0.25045 1.00000
  S12 S 0.03939 0.71682 0.74955 1.00000
  S13 S 0.00000 0.00000 0.00000 1.00000
  S14 S 0.66667 0.33333 0.25009 1.00000
  S15 S 0.66667 0.33333 0.74991 1.00000
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