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UMn3N4

Alexandria ALEX

Alex-ID: agm048932147 · Space group: P2/c (#13)

Basic Information

Formula
UMn3N4
Alex-ID
agm048932147
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
161.74
ų
Cell a
6.2122
Å
Cell b
5.1514
Å
Cell c
5.4029
Å
α angle
69.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMn3N4
U
2.00 · 12.5%
Mn
6.00 · 37.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1821
eV/atom
Formation energy
-0.6896
eV/atom
Corrected total energy
-152.2468
eV
Raw total energy
-152.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
10.6462
Total magnetisation
6.2681
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Mn2N MnN UN2

Computed at

2024-10-14 21:33:21.519069

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: agm048932147).

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 agm048932147
data_agm048932147
_cell_length_a     6.21220
_cell_length_b     5.15141
_cell_length_c     5.40286
_cell_angle_alpha  69.29975
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.73822
_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 0.86244 0.00000 0.25000 1.00000
  U2 U 0.13756 0.00000 0.75000 1.00000
  Mn1 Mn 0.37037 0.00000 0.25000 1.00000
  Mn2 Mn 0.62963 0.00000 0.75000 1.00000
  Mn3 Mn 0.59396 0.50000 0.25000 1.00000
  Mn4 Mn 0.12368 0.50000 0.25000 1.00000
  Mn5 Mn 0.40604 0.50000 0.75000 1.00000
  Mn6 Mn 0.87632 0.50000 0.75000 1.00000
  N1 N 0.61725 0.73484 0.50879 1.00000
  N2 N 0.86092 0.71851 0.00342 1.00000
  N3 N 0.38275 0.73484 0.00879 1.00000
  N4 N 0.13908 0.71851 0.50342 1.00000
  N5 N 0.86092 0.28149 0.49658 1.00000
  N6 N 0.61725 0.26516 0.99121 1.00000
  N7 N 0.13908 0.28149 0.99658 1.00000
  N8 N 0.38275 0.26516 0.49121 1.00000
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