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Ac2USiO8

Alexandria ALEX

Alex-ID: agm004890959 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ac2USiO8
Alex-ID
agm004890959
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.33
ų
Cell a
4.3408
Å
Cell b
5.5340
Å
Cell c
7.9197
Å
α angle
100.53
°
β angle
85.43
°
γ angle
99.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2USiO8
Ac
2.00 · 16.7%
U
1.00 · 8.3%
Si
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2291
eV/atom
Formation energy
-3.4736
eV/atom
Corrected total energy
-106.2769
eV
Raw total energy
-100.6586
eV

Electronic Structure

Indirect band gap
1.4897
eV
Direct band gap
1.5312
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_524_spg2

Decomposition

Ac2UO6 Ac2(SiO3)3 UO3

Computed at

2023-01-06 09:11:59.229986

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: agm004890959).

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 agm004890959
data_agm004890959
_cell_length_a     4.34076
_cell_length_b     5.53395
_cell_length_c     7.91971
_cell_angle_alpha  100.52766
_cell_angle_beta   85.42918
_cell_angle_gamma  99.31688
_cell_volume       184.32754
_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
  Ac1 Ac 0.46206 0.54504 0.76214 1.00000
  Ac2 Ac 0.53794 0.45496 0.23786 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  O1 O 0.08315 0.70875 0.32520 1.00000
  O2 O 0.70590 0.76927 0.03639 1.00000
  O3 O 0.96791 0.14881 0.21507 1.00000
  O4 O 0.91685 0.29125 0.67480 1.00000
  O5 O 0.29410 0.23073 0.96361 1.00000
  O6 O 0.03209 0.85119 0.78493 1.00000
  O7 O 0.58449 0.78228 0.52154 1.00000
  O8 O 0.41551 0.21772 0.47846 1.00000
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