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Y4US5O3

Alexandria ALEX

Alex-ID: agm005260469 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Y4US5O3
Alex-ID
agm005260469
Elements
4
Sites
52
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
1,014.98
ų
Cell a
3.8723
Å
Cell b
14.0639
Å
Cell c
18.6373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4US5O3
Y
16.00 · 30.8%
U
4.00 · 7.7%
S
20.00 · 38.5%
O
12.00 · 23.1%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-2.9677
eV/atom
Corrected total energy
-444.9319
eV
Raw total energy
-423.2352
eV

Electronic Structure

Indirect band gap
0.0502
eV
Direct band gap
0.1199
eV
DOS at Fermi level
27.2254
Total magnetisation
-0.2642
μB

Additional Information

Prototype ID

AB3C4D5_12_spg31

Decomposition

UO2 Y2S3 Y2SO2

Computed at

2024-10-10 22:13:33

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: agm005260469).

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 agm005260469
data_agm005260469
_cell_length_a     3.87230
_cell_length_b     14.06387
_cell_length_c     18.63726
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1014.97610
_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 0.50000 0.86844 0.33398 1.00000
  Y2 Y 0.50000 0.36406 0.16514 1.00000
  Y3 Y 0.00000 0.63594 0.66514 1.00000
  Y4 Y 0.00000 0.13156 0.83398 1.00000
  Y5 Y 0.50000 0.86212 0.95379 1.00000
  Y6 Y 0.50000 0.36288 0.54728 1.00000
  Y7 Y 0.00000 0.63712 0.04728 1.00000
  Y8 Y 0.00000 0.13788 0.45379 1.00000
  Y9 Y 0.50000 0.10724 0.65787 1.00000
  Y10 Y 0.50000 0.60568 0.84153 1.00000
  Y11 Y 0.00000 0.39432 0.34153 1.00000
  Y12 Y 0.00000 0.89276 0.15787 1.00000
  Y13 Y 0.50000 0.59088 0.27297 1.00000
  Y14 Y 0.00000 0.40912 0.77297 1.00000
  Y15 Y 0.50000 0.85114 0.56367 1.00000
  Y16 Y 0.00000 0.14886 0.06367 1.00000
  U1 U 0.50000 0.09734 0.22230 1.00000
  U2 U 0.00000 0.90266 0.72230 1.00000
  U3 U 0.50000 0.35025 0.93238 1.00000
  U4 U 0.00000 0.64975 0.43238 1.00000
  S1 S 0.50000 0.97329 0.83259 1.00000
  S2 S 0.50000 0.47383 0.66709 1.00000
  S3 S 0.00000 0.52617 0.16712 1.00000
  S4 S 0.00000 0.02671 0.33259 1.00000
  S5 S 0.50000 0.76480 0.08904 1.00000
  S6 S 0.50000 0.26385 0.41250 1.00000
  S7 S 0.00000 0.73615 0.91250 1.00000
  S8 S 0.00000 0.23520 0.58904 1.00000
  S9 S 0.50000 0.03840 0.51741 1.00000
  S10 S 0.50000 0.53922 0.98356 1.00000
  S11 S 0.00000 0.46078 0.48356 1.00000
  S12 S 0.00000 0.96160 0.01741 1.00000
  S13 S 0.50000 0.15696 0.94703 1.00000
  S14 S 0.50000 0.65727 0.55059 1.00000
  S15 S 0.00000 0.34273 0.05059 1.00000
  S16 S 0.00000 0.84304 0.44703 1.00000
  S17 S 0.50000 0.24132 0.76474 1.00000
  S18 S 0.50000 0.74370 0.73814 1.00000
  S19 S 0.00000 0.25630 0.23814 1.00000
  S20 S 0.00000 0.75868 0.26474 1.00000
  O1 O 0.50000 0.93289 0.21573 1.00000
  O2 O 0.50000 0.42860 0.28335 1.00000
  O3 O 0.00000 0.57140 0.78335 1.00000
  O4 O 0.00000 0.06711 0.71573 1.00000
  O5 O 0.50000 0.94511 0.66565 1.00000
  O6 O 0.50000 0.44426 0.83746 1.00000
  O7 O 0.00000 0.55574 0.33746 1.00000
  O8 O 0.00000 0.05489 0.16565 1.00000
  O9 O 0.50000 0.17784 0.12147 1.00000
  O10 O 0.50000 0.67676 0.38271 1.00000
  O11 O 0.00000 0.32324 0.88271 1.00000
  O12 O 0.00000 0.82216 0.62147 1.00000
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