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U4Sb3N4

Alexandria ALEX

Alex-ID: agm005706454 · Space group: Amm2 (#38)

Basic Information

Formula
U4Sb3N4
Alex-ID
agm005706454
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
215.58
ų
Cell a
3.9265
Å
Cell b
6.9133
Å
Cell c
8.2828
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4Sb3N4
U
4.00 · 36.4%
Sb
3.00 · 27.3%
N
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-1.1557
eV/atom
Corrected total energy
-102.0426
eV
Raw total energy
-102.0426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
19.0199
Total magnetisation
6.5456
μB

Additional Information

Prototype ID

A3B4C4_127_spg38

Decomposition

U2SbN2 Sb

Computed at

2023-06-29 21:53:12.188670

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: agm005706454).

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 agm005706454
data_agm005706454
_cell_length_a     3.92646
_cell_length_b     6.91327
_cell_length_c     8.28277
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.49788
_cell_volume       215.57667
_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 0.67509 0.35018 0.76040 1.00000
  U2 U 0.67509 0.35018 0.23960 1.00000
  U3 U 0.02295 0.04590 0.50000 1.00000
  U4 U 0.00492 0.00985 0.00000 1.00000
  Sb1 Sb 0.36698 0.73397 0.32431 1.00000
  Sb2 Sb 0.36698 0.73397 0.67569 1.00000
  Sb3 Sb 0.30467 0.60934 0.00000 1.00000
  N1 N 0.61220 0.22440 0.50000 1.00000
  N2 N 0.58375 0.16749 0.00000 1.00000
  N3 N 0.09292 0.18585 0.75182 1.00000
  N4 N 0.09292 0.18585 0.24818 1.00000
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