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HoV(PN3)2

Alexandria ALEX

Alex-ID: agm017187843 · Space group: C2/c (#15)

Basic Information

Formula
HoV(PN3)2
Alex-ID
agm017187843
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
213.43
ų
Cell a
6.5175
Å
Cell b
6.5175
Å
Cell c
5.2678
Å
α angle
78.07
°
β angle
101.93
°
γ angle
97.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoV(PN3)2
Ho
2.00 · 10.0%
V
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0681
eV/atom
Corrected total energy
-165.8255
eV
Raw total energy
-165.8255
eV

Electronic Structure

Indirect band gap
0.9823
eV
Direct band gap
0.9823
eV
DOS at Fermi level
-0.0088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_307_spg15

Decomposition

HoV(PN3)2

Computed at

2024-12-03 12:59:05

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: agm017187843).

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 agm017187843
data_agm017187843
_cell_length_a     6.51747
_cell_length_b     6.51747
_cell_length_c     5.26779
_cell_angle_alpha  78.06594
_cell_angle_beta   101.93406
_cell_angle_gamma  97.08642
_cell_volume       213.43336
_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
  Ho1 Ho 0.18542 0.18542 0.25000 1.00000
  Ho2 Ho 0.81458 0.81458 0.75000 1.00000
  V1 V 0.61461 0.61461 0.25000 1.00000
  V2 V 0.38539 0.38539 0.75000 1.00000
  P1 P 0.87040 0.30444 0.71945 1.00000
  P2 P 0.30444 0.87040 0.78055 1.00000
  P3 P 0.12960 0.69556 0.28055 1.00000
  P4 P 0.69556 0.12960 0.21945 1.00000
  N1 N 0.61317 0.88013 0.30704 1.00000
  N2 N 0.88013 0.61317 0.19296 1.00000
  N3 N 0.38683 0.11987 0.69296 1.00000
  N4 N 0.11987 0.38683 0.80704 1.00000
  N5 N 0.86775 0.16502 0.49070 1.00000
  N6 N 0.16502 0.86775 0.00930 1.00000
  N7 N 0.13225 0.83498 0.50930 1.00000
  N8 N 0.83498 0.13225 0.99070 1.00000
  N9 N 0.52208 0.30128 0.13061 1.00000
  N10 N 0.30128 0.52208 0.36939 1.00000
  N11 N 0.47792 0.69872 0.86939 1.00000
  N12 N 0.69872 0.47792 0.63061 1.00000
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