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Nd4MgV3N8

Alexandria ALEX

Alex-ID: agm045784161 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd4MgV3N8
Alex-ID
agm045784161
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.42
ų
Cell a
6.6038
Å
Cell b
6.6038
Å
Cell c
6.6038
Å
α angle
59.52
°
β angle
59.52
°
γ angle
59.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4MgV3N8
Nd
4.00 · 25.0%
Mg
1.00 · 6.3%
V
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3064
eV/atom
Formation energy
-1.1038
eV/atom
Corrected total energy
-129.3198
eV
Raw total energy
-129.3197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3769
Total magnetisation
1.6239
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NdMg2VN4 NdN VN

Computed at

2024-10-15 06:37:24.061642

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: agm045784161).

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 agm045784161
data_agm045784161
_cell_length_a     6.60382
_cell_length_b     6.60382
_cell_length_c     6.60382
_cell_angle_alpha  59.52047
_cell_angle_beta   59.52047
_cell_angle_gamma  59.52047
_cell_volume       201.42319
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 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 0.75946 0.27881 0.75946 1.00000
  N2 N 0.75946 0.75946 0.27881 1.00000
  N3 N 0.73401 0.73401 0.73401 1.00000
  N4 N 0.27881 0.75946 0.75946 1.00000
  N5 N 0.72119 0.24054 0.24054 1.00000
  N6 N 0.26599 0.26599 0.26599 1.00000
  N7 N 0.24054 0.24054 0.72119 1.00000
  N8 N 0.24054 0.72119 0.24054 1.00000
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