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UH16C3N4O11

Alexandria ALEX

Alex-ID: agm005256477 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
UH16C3N4O11
Alex-ID
agm005256477
Elements
5
Sites
70
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
666.18
ų
Cell a
7.2323
Å
Cell b
7.2323
Å
Cell c
12.9551
Å
α angle
85.42
°
β angle
85.42
°
γ angle
81.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UH16C3N4O11
U
2.00 · 2.9%
H
32.00 · 45.7%
C
6.00 · 8.6%
N
8.00 · 11.4%
O
22.00 · 31.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4288
eV/atom
Corrected total energy
-454.3042
eV
Raw total energy
-438.8538
eV

Electronic Structure

Indirect band gap
2.4507
eV
Direct band gap
2.4507
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D11E16_2_spg15

Decomposition

UH16C3N4O11

Computed at

2024-10-19 17:27:05

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: agm005256477).

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 agm005256477
data_agm005256477
_cell_length_a     7.23228
_cell_length_b     7.23228
_cell_length_c     12.95514
_cell_angle_alpha  85.41608
_cell_angle_beta   85.41608
_cell_angle_gamma  81.34050
_cell_volume       666.17658
_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 0.80464 0.19536 0.25000 1.00000
  U2 U 0.19536 0.80464 0.75000 1.00000
  H1 H 0.93826 0.73954 0.41197 1.00000
  H2 H 0.26046 0.06174 0.08803 1.00000
  H3 H 0.06174 0.26046 0.58803 1.00000
  H4 H 0.73954 0.93826 0.91197 1.00000
  H5 H 0.93520 0.72363 0.28204 1.00000
  H6 H 0.27637 0.06480 0.21796 1.00000
  H7 H 0.06480 0.27637 0.71796 1.00000
  H8 H 0.72363 0.93520 0.78204 1.00000
  H9 H 0.95688 0.52419 0.36543 1.00000
  H10 H 0.47581 0.04312 0.13457 1.00000
  H11 H 0.04312 0.47581 0.63457 1.00000
  H12 H 0.52419 0.95688 0.86543 1.00000
  H13 H 0.13403 0.65330 0.33518 1.00000
  H14 H 0.34670 0.86597 0.16482 1.00000
  H15 H 0.86597 0.34670 0.66482 1.00000
  H16 H 0.65330 0.13403 0.83518 1.00000
  H17 H 0.08239 0.65451 0.03627 1.00000
  H18 H 0.34549 0.91761 0.46373 1.00000
  H19 H 0.91761 0.34549 0.96373 1.00000
  H20 H 0.65451 0.08239 0.53627 1.00000
  H21 H 0.19010 0.42967 0.02386 1.00000
  H22 H 0.57033 0.80990 0.47614 1.00000
  H23 H 0.80990 0.57033 0.97614 1.00000
  H24 H 0.42967 0.19010 0.52386 1.00000
  H25 H 0.26804 0.56322 0.10794 1.00000
  H26 H 0.43678 0.73196 0.39206 1.00000
  H27 H 0.73196 0.43678 0.89206 1.00000
  H28 H 0.56322 0.26804 0.60794 1.00000
  H29 H 0.30026 0.61058 0.97788 1.00000
  H30 H 0.38942 0.69974 0.52212 1.00000
  H31 H 0.69974 0.38942 0.02212 1.00000
  H32 H 0.61058 0.30026 0.47788 1.00000
  C1 C 0.49897 0.50103 0.25000 1.00000
  C2 C 0.50103 0.49897 0.75000 1.00000
  C3 C 0.07531 0.16000 0.40782 1.00000
  C4 C 0.84000 0.92469 0.09218 1.00000
  C5 C 0.92469 0.84000 0.59218 1.00000
  C6 C 0.16000 0.07531 0.90782 1.00000
  N1 N 0.99023 0.65927 0.34949 1.00000
  N2 N 0.34073 0.00977 0.15051 1.00000
  N3 N 0.00977 0.34073 0.65051 1.00000
  N4 N 0.65927 0.99023 0.84949 1.00000
  N5 N 0.21084 0.56420 0.03704 1.00000
  N6 N 0.43580 0.78916 0.46296 1.00000
  N7 N 0.78916 0.43580 0.96296 1.00000
  N8 N 0.56420 0.21084 0.53704 1.00000
  O1 O 0.53873 0.39346 0.17232 1.00000
  O2 O 0.60654 0.46127 0.32768 1.00000
  O3 O 0.46127 0.60654 0.82768 1.00000
  O4 O 0.39346 0.53873 0.67232 1.00000
  O5 O 0.92472 0.28713 0.40924 1.00000
  O6 O 0.71287 0.07528 0.09076 1.00000
  O7 O 0.07528 0.71287 0.59076 1.00000
  O8 O 0.28713 0.92472 0.90924 1.00000
  O9 O 0.09360 0.05107 0.33091 1.00000
  O10 O 0.94893 0.90640 0.16909 1.00000
  O11 O 0.90640 0.94893 0.66909 1.00000
  O12 O 0.05107 0.09360 0.83091 1.00000
  O13 O 0.36304 0.63696 0.25000 1.00000
  O14 O 0.63696 0.36304 0.75000 1.00000
  O15 O 0.19292 0.14276 0.47753 1.00000
  O16 O 0.85724 0.80708 0.02247 1.00000
  O17 O 0.80708 0.85724 0.52247 1.00000
  O18 O 0.14276 0.19292 0.97753 1.00000
  O19 O 0.95356 0.34861 0.17537 1.00000
  O20 O 0.65139 0.04644 0.32463 1.00000
  O21 O 0.04644 0.65139 0.82463 1.00000
  O22 O 0.34861 0.95356 0.67537 1.00000
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