Navigation

HEAS Data Platform · Materials Science Database

YMn3Nb3N8

Alexandria ALEX

Alex-ID: agm056979992 · Space group: R-3m (#166)

Basic Information

Formula
YMn3Nb3N8
Alex-ID
agm056979992
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.48
ų
Cell a
6.2767
Å
Cell b
6.2767
Å
Cell c
6.2767
Å
α angle
59.15
°
β angle
59.15
°
γ angle
59.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMn3Nb3N8
Y
1.00 · 6.7%
Mn
3.00 · 20.0%
Nb
3.00 · 20.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3683
eV/atom
Formation energy
-0.6341
eV/atom
Corrected total energy
-137.3117
eV
Raw total energy
-137.3116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
9.2364
Total magnetisation
11.7495
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Nb5N6 Mn2N Y(NbN2)2 MnN

Computed at

2024-08-15 00:45:51.352080

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: agm056979992).

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 agm056979992
data_agm056979992
_cell_length_a     6.27671
_cell_length_b     6.27671
_cell_length_c     6.27671
_cell_angle_alpha  59.15239
_cell_angle_beta   59.15239
_cell_angle_gamma  59.15239
_cell_volume       171.47858
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  N1 N 0.75013 0.75013 0.75013 1.00000
  N2 N 0.24987 0.24987 0.24987 1.00000
  N3 N 0.25532 0.75716 0.25532 1.00000
  N4 N 0.74468 0.24284 0.74468 1.00000
  N5 N 0.25532 0.25532 0.75716 1.00000
  N6 N 0.74468 0.74468 0.24284 1.00000
  N7 N 0.75716 0.25532 0.25532 1.00000
  N8 N 0.24284 0.74468 0.74468 1.00000
Get direct link