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U3Mn4NbN8

Alexandria ALEX

Alex-ID: agm044902703 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
U3Mn4NbN8
Alex-ID
agm044902703
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
172.34
ų
Cell a
5.9827
Å
Cell b
5.9827
Å
Cell c
5.9827
Å
α angle
66.41
°
β angle
66.41
°
γ angle
66.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Mn4NbN8
U
3.00 · 18.8%
Mn
4.00 · 25.0%
Nb
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2675
eV/atom
Formation energy
-0.8879
eV/atom
Corrected total energy
-158.4379
eV
Raw total energy
-158.4379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.0534
Total magnetisation
1.1688
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Mn3N Mn2N U4N7 NbN

Computed at

2024-08-08 02:59:51.611606

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: agm044902703).

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 agm044902703
data_agm044902703
_cell_length_a     5.98274
_cell_length_b     5.98274
_cell_length_c     5.98274
_cell_angle_alpha  66.40735
_cell_angle_beta   66.40735
_cell_angle_gamma  66.40735
_cell_volume       172.33566
_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 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.75066 0.22369 0.75066 1.00000
  N2 N 0.75066 0.75066 0.22369 1.00000
  N3 N 0.76557 0.76557 0.76557 1.00000
  N4 N 0.22369 0.75066 0.75066 1.00000
  N5 N 0.77631 0.24934 0.24934 1.00000
  N6 N 0.23443 0.23443 0.23443 1.00000
  N7 N 0.24934 0.24934 0.77631 1.00000
  N8 N 0.24934 0.77631 0.24934 1.00000
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