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Pa4MnV3N8

Alexandria ALEX

Alex-ID: agm048199788 · Space group: R-3m (#166)

Basic Information

Formula
Pa4MnV3N8
Alex-ID
agm048199788
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.85
ų
Cell a
6.3213
Å
Cell b
6.3213
Å
Cell c
6.3213
Å
α angle
63.61
°
β angle
63.61
°
γ angle
63.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4MnV3N8
Pa
4.00 · 25.0%
Mn
1.00 · 6.3%
V
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3287
eV/atom
Formation energy
-1.2731
eV/atom
Corrected total energy
-158.5097
eV
Raw total energy
-158.5097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
14.2832
Total magnetisation
4.9542
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pa2N3 Pa7MnN12 V2N MnV

Computed at

2024-10-15 08:01:18.340079

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: agm048199788).

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 agm048199788
data_agm048199788
_cell_length_a     6.32131
_cell_length_b     6.32131
_cell_length_c     6.32131
_cell_angle_alpha  63.60850
_cell_angle_beta   63.60850
_cell_angle_gamma  63.60850
_cell_volume       192.85051
_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
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.50000 0.00000 0.00000 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  Pa4 Pa 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  N1 N 0.75895 0.26235 0.75895 1.00000
  N2 N 0.75895 0.75895 0.26235 1.00000
  N3 N 0.73875 0.73875 0.73875 1.00000
  N4 N 0.26235 0.75895 0.75895 1.00000
  N5 N 0.73765 0.24105 0.24105 1.00000
  N6 N 0.26125 0.26125 0.26125 1.00000
  N7 N 0.24105 0.24105 0.73765 1.00000
  N8 N 0.24105 0.73765 0.24105 1.00000
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