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Y10U4O27

Alexandria ALEX

Alex-ID: agm005244175 · Space group: P1 (#1)

Basic Information

Formula
Y10U4O27
Alex-ID
agm005244175
Elements
3
Sites
41
Space group
P1 (#1)
Crystal system
triclinic
Volume
542.29
ų
Cell a
6.5565
Å
Cell b
6.5988
Å
Cell c
13.1156
Å
α angle
99.03
°
β angle
99.25
°
γ angle
99.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y10U4O27
Y
10.00 · 24.4%
U
4.00 · 9.8%
O
27.00 · 65.9%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-3.9051
eV/atom
Corrected total energy
-403.7649
eV
Raw total energy
-384.8031
eV

Electronic Structure

Indirect band gap
1.6869
eV
Direct band gap
1.7300
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B10C27_0_spg1

Decomposition

Y6UO12 Y2UO6

Computed at

2023-04-15 20:58:07.500876

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: agm005244175).

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 agm005244175
data_agm005244175
_cell_length_a     6.55648
_cell_length_b     6.59878
_cell_length_c     13.11561
_cell_angle_alpha  99.03170
_cell_angle_beta   99.24687
_cell_angle_gamma  99.59809
_cell_volume       542.29407
_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
  Y1 Y 0.69672 0.84978 0.21088 1.00000
  Y2 Y 0.14067 0.56954 0.14125 1.00000
  Y3 Y 0.70173 0.85803 0.71368 1.00000
  Y4 Y 0.42335 0.70337 0.43019 1.00000
  Y5 Y 0.14736 0.60971 0.64838 1.00000
  Y6 Y 0.56997 0.28605 0.07201 1.00000
  Y7 Y 0.60931 0.30511 0.57727 1.00000
  Y8 Y 0.28507 0.13087 0.28199 1.00000
  Y9 Y 0.85464 0.42518 0.84929 1.00000
  Y10 Y 0.30055 0.14768 0.80008 1.00000
  U1 U 0.98411 0.98645 0.49070 1.00000
  U2 U 0.99672 0.00764 0.00071 1.00000
  U3 U 0.42744 0.70359 0.92796 1.00000
  U4 U 0.85208 0.42232 0.34867 1.00000
  O1 O 0.02134 0.89686 0.14319 1.00000
  O2 O 0.66814 0.95755 0.04331 1.00000
  O3 O 0.07465 0.95238 0.64843 1.00000
  O4 O 0.37673 0.81793 0.27238 1.00000
  O5 O 0.69203 0.95528 0.54160 1.00000
  O6 O 0.07667 0.67629 0.47472 1.00000
  O7 O 0.45651 0.61424 0.07927 1.00000
  O8 O 0.39694 0.82193 0.78381 1.00000
  O9 O 0.74899 0.73271 0.37077 1.00000
  O10 O 0.82100 0.53361 0.20133 1.00000
  O11 O 0.11300 0.68181 0.97245 1.00000
  O12 O 0.44706 0.58802 0.58925 1.00000
  O13 O 0.74271 0.75061 0.88439 1.00000
  O14 O 0.15070 0.44564 0.31077 1.00000
  O15 O 0.83546 0.56310 0.69649 1.00000
  O16 O 0.24460 0.24555 0.12460 1.00000
  O17 O 0.56829 0.38404 0.40656 1.00000
  O18 O 0.89863 0.30270 0.01724 1.00000
  O19 O 0.19574 0.45937 0.79923 1.00000
  O20 O 0.62537 0.18584 0.23488 1.00000
  O21 O 0.53721 0.40697 0.91500 1.00000
  O22 O 0.94024 0.30754 0.52352 1.00000
  O23 O 0.29453 0.06071 0.47339 1.00000
  O24 O 0.59203 0.18244 0.72450 1.00000
  O25 O 0.95108 0.08985 0.34105 1.00000
  O26 O 0.31243 0.02712 0.95409 1.00000
  O27 O 0.96321 0.08959 0.84820 1.00000
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