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U3Nb4HgN8

Alexandria ALEX

Alex-ID: agm044351380 · Space group: R-3m (#166)

Basic Information

Formula
U3Nb4HgN8
Alex-ID
agm044351380
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.60
ų
Cell a
6.6842
Å
Cell b
6.6842
Å
Cell c
6.6842
Å
α angle
58.03
°
β angle
58.03
°
γ angle
58.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Nb4HgN8
U
3.00 · 18.8%
Nb
4.00 · 25.0%
Hg
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3209
eV/atom
Formation energy
-1.0557
eV/atom
Corrected total energy
-155.0161
eV
Raw total energy
-155.0162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.8482
Total magnetisation
3.4890
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

UNbN2 NbN U4N7 Hg

Computed at

2024-08-15 01:10:33.486977

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: agm044351380).

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 agm044351380
data_agm044351380
_cell_length_a     6.68417
_cell_length_b     6.68417
_cell_length_c     6.68417
_cell_angle_alpha  58.02520
_cell_angle_beta   58.02520
_cell_angle_gamma  58.02520
_cell_volume       201.60360
_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
  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
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  N1 N 0.73579 0.25018 0.73579 1.00000
  N2 N 0.73579 0.73579 0.25018 1.00000
  N3 N 0.75710 0.75710 0.75710 1.00000
  N4 N 0.25018 0.73579 0.73579 1.00000
  N5 N 0.74982 0.26421 0.26421 1.00000
  N6 N 0.24290 0.24290 0.24290 1.00000
  N7 N 0.26421 0.26421 0.74982 1.00000
  N8 N 0.26421 0.74982 0.26421 1.00000
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