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Th4MgV3N8

Alexandria ALEX

Alex-ID: agm044390865 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Th4MgV3N8
Alex-ID
agm044390865
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
211.33
ų
Cell a
6.5749
Å
Cell b
6.5749
Å
Cell c
6.5749
Å
α angle
62.31
°
β angle
62.31
°
γ angle
62.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4MgV3N8
Th
4.00 · 25.0%
Mg
1.00 · 6.3%
V
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3157
eV/atom
Formation energy
-1.2192
eV/atom
Corrected total energy
-141.7674
eV
Raw total energy
-141.7674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
8.2584
Total magnetisation
3.8168
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Th2VN3 Th3N4 Mg3N2 VN

Computed at

2024-10-22 17:37:14.650766

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: agm044390865).

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 agm044390865
data_agm044390865
_cell_length_a     6.57488
_cell_length_b     6.57488
_cell_length_c     6.57488
_cell_angle_alpha  62.30805
_cell_angle_beta   62.30805
_cell_angle_gamma  62.30805
_cell_volume       211.33014
_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
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  N1 N 0.24052 0.24052 0.73492 1.00000
  N2 N 0.24052 0.73492 0.24052 1.00000
  N3 N 0.26463 0.26463 0.26463 1.00000
  N4 N 0.73492 0.24052 0.24052 1.00000
  N5 N 0.26508 0.75948 0.75948 1.00000
  N6 N 0.73537 0.73537 0.73537 1.00000
  N7 N 0.75948 0.26508 0.75948 1.00000
  N8 N 0.75948 0.75948 0.26508 1.00000
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