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UNO

Alexandria ALEX

Alex-ID: agm005658556 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
UNO
Alex-ID
agm005658556
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
151.72
ų
Cell a
3.7729
Å
Cell b
5.3499
Å
Cell c
7.5169
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNO
U
4.00 · 33.3%
N
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-2.7151
eV/atom
Corrected total energy
-129.3772
eV
Raw total energy
-126.5680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.5191
Total magnetisation
4.0576
μB

Additional Information

Prototype ID

ABC_66_spg62

Decomposition

UNO

Computed at

2023-06-18 01:45:49.692419

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: agm005658556).

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 agm005658556
data_agm005658556
_cell_length_a     3.77286
_cell_length_b     5.34985
_cell_length_c     7.51690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.72280
_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 0.75000 0.76367 0.37373 1.00000
  U2 U 0.25000 0.26367 0.12627 1.00000
  U3 U 0.25000 0.23633 0.62627 1.00000
  U4 U 0.75000 0.73633 0.87373 1.00000
  N1 N 0.75000 0.51373 0.12720 1.00000
  N2 N 0.25000 0.01373 0.37280 1.00000
  N3 N 0.25000 0.48627 0.87280 1.00000
  N4 N 0.75000 0.98627 0.62720 1.00000
  O1 O 0.75000 0.01282 0.12072 1.00000
  O2 O 0.25000 0.51282 0.37928 1.00000
  O3 O 0.25000 0.98718 0.87928 1.00000
  O4 O 0.75000 0.48718 0.62072 1.00000
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