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V3P

Alexandria ALEX

Alex-ID: agm003296649 · Space group: I-4 (#82)

Basic Information

Formula
V3P
Alex-ID
agm003296649
Elements
2
Sites
16
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
206.84
ų
Cell a
4.7219
Å
Cell b
7.0270
Å
Cell c
7.0270
Å
α angle
83.52
°
β angle
70.37
°
γ angle
70.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3P
V
12.00 · 75.0%
P
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.6532
eV/atom
Corrected total energy
-141.5138
eV
Raw total energy
-141.5138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
14.2441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_242_spg82

Decomposition

V3P

Computed at

2022-01-17 10:11:54.009310

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: agm003296649).

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 agm003296649
data_agm003296649
_cell_length_a     4.72189
_cell_length_b     7.02701
_cell_length_c     7.02701
_cell_angle_alpha  83.51844
_cell_angle_beta   70.36777
_cell_angle_gamma  70.36777
_cell_volume       206.84109
_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 0.35663 0.98732 0.82422 1.00000
  V2 V 0.16818 0.01268 0.17578 1.00000
  V3 V 0.81915 0.82422 0.01268 1.00000
  V4 V 0.65604 0.17578 0.98732 1.00000
  V5 V 0.52435 0.34125 0.63150 1.00000
  V6 V 0.49710 0.65875 0.36850 1.00000
  V7 V 0.84415 0.63150 0.65875 1.00000
  V8 V 0.13441 0.36850 0.34125 1.00000
  V9 V 0.96254 0.97442 0.58887 1.00000
  V10 V 0.52582 0.02558 0.41113 1.00000
  V11 V 0.44859 0.58887 0.02558 1.00000
  V12 V 0.06304 0.41113 0.97442 1.00000
  P1 P 0.03679 0.26466 0.68439 1.00000
  P2 P 0.98584 0.73534 0.31561 1.00000
  P3 P 0.27882 0.68439 0.73534 1.00000
  P4 P 0.69856 0.31561 0.26466 1.00000
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