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U3Mn(NbN2)4

Alexandria ALEX

Alex-ID: agm047448290 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
U3Mn(NbN2)4
Alex-ID
agm047448290
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.13
ų
Cell a
6.4914
Å
Cell b
6.4914
Å
Cell c
6.4914
Å
α angle
59.93
°
β angle
59.93
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Mn(NbN2)4
U
3.00 · 18.8%
Mn
1.00 · 6.3%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
-1.2752
eV/atom
Corrected total energy
-167.3364
eV
Raw total energy
-167.3364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
10.2087
Total magnetisation
7.1318
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

U4N7 UNbN2 Mn NbN

Computed at

2024-08-15 00:52:17.201414

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: agm047448290).

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 agm047448290
data_agm047448290
_cell_length_a     6.49139
_cell_length_b     6.49139
_cell_length_c     6.49139
_cell_angle_alpha  59.93473
_cell_angle_beta   59.93473
_cell_angle_gamma  59.93473
_cell_volume       193.13228
_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
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.50000 0.00000 1.00000
  N1 N 0.75132 0.23869 0.75132 1.00000
  N2 N 0.75132 0.75132 0.23869 1.00000
  N3 N 0.75703 0.75703 0.75703 1.00000
  N4 N 0.23869 0.75132 0.75132 1.00000
  N5 N 0.76131 0.24868 0.24868 1.00000
  N6 N 0.24297 0.24297 0.24297 1.00000
  N7 N 0.24868 0.24868 0.76131 1.00000
  N8 N 0.24868 0.76131 0.24868 1.00000
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