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Mg4PaV3N8

Alexandria ALEX

Alex-ID: agm047762023 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mg4PaV3N8
Alex-ID
agm047762023
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.47
ų
Cell a
6.2259
Å
Cell b
6.2259
Å
Cell c
6.2259
Å
α angle
59.70
°
β angle
59.70
°
γ angle
59.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4PaV3N8
Mg
4.00 · 25.0%
Pa
1.00 · 6.3%
V
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1565
eV/atom
Formation energy
-1.1361
eV/atom
Corrected total energy
-125.0309
eV
Raw total energy
-125.0309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2969
Total magnetisation
3.8029
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Mg2PaN3 Mg2VN3 VN

Computed at

2024-08-15 00:38:14.372013

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: agm047762023).

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 agm047762023
data_agm047762023
_cell_length_a     6.22588
_cell_length_b     6.22588
_cell_length_c     6.22588
_cell_angle_alpha  59.69878
_cell_angle_beta   59.69878
_cell_angle_gamma  59.69878
_cell_volume       169.47496
_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
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 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 0.74618 0.27056 0.74618 1.00000
  N2 N 0.74618 0.74618 0.27056 1.00000
  N3 N 0.74187 0.74187 0.74187 1.00000
  N4 N 0.27056 0.74618 0.74618 1.00000
  N5 N 0.72944 0.25382 0.25382 1.00000
  N6 N 0.25813 0.25813 0.25813 1.00000
  N7 N 0.25382 0.25382 0.72944 1.00000
  N8 N 0.25382 0.72944 0.25382 1.00000
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