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MgU2(SiO9)2

Alexandria ALEX

Alex-ID: agm005253089 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MgU2(SiO9)2
Alex-ID
agm005253089
Elements
4
Sites
23
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.70
ų
Cell a
8.4173
Å
Cell b
8.4173
Å
Cell c
6.7900
Å
α angle
91.04
°
β angle
91.04
°
γ angle
49.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgU2(SiO9)2
Mg
1.00 · 4.3%
U
2.00 · 8.7%
Si
2.00 · 8.7%
O
18.00 · 78.3%

Energy & Stability

Energy above hull
0.2107
eV/atom
Formation energy
-2.2913
eV/atom
Corrected total energy
-176.9649
eV
Raw total energy
-164.3237
eV

Electronic Structure

Indirect band gap
0.1038
eV
Direct band gap
0.1369
eV
DOS at Fermi level
11.4268
Total magnetisation
1.6439
μB

Additional Information

Prototype ID

AB2C2D18_9_spg12

Decomposition

Mg2SiO4 Si6O13 MgO8 UO3

Computed at

2023-05-09 13:21:29.261240

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: agm005253089).

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 agm005253089
data_agm005253089
_cell_length_a     8.41729
_cell_length_b     8.41729
_cell_length_c     6.79002
_cell_angle_alpha  91.03712
_cell_angle_beta   91.03712
_cell_angle_gamma  49.30933
_cell_volume       364.70031
_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
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  U1 U 0.25514 0.25514 0.85354 1.00000
  U2 U 0.74486 0.74486 0.14646 1.00000
  Si1 Si 0.79444 0.79444 0.67775 1.00000
  Si2 Si 0.20556 0.20556 0.32225 1.00000
  O1 O 0.37274 0.37274 0.89799 1.00000
  O2 O 0.62726 0.62726 0.10201 1.00000
  O3 O 0.13608 0.13608 0.83190 1.00000
  O4 O 0.86392 0.86392 0.16810 1.00000
  O5 O 0.74062 0.74062 0.46577 1.00000
  O6 O 0.25938 0.25938 0.53423 1.00000
  O7 O 0.89693 0.89693 0.63881 1.00000
  O8 O 0.10307 0.10307 0.36119 1.00000
  O9 O 0.58530 0.94032 0.81992 1.00000
  O10 O 0.94032 0.58530 0.81992 1.00000
  O11 O 0.41470 0.05968 0.18008 1.00000
  O12 O 0.05968 0.41470 0.18008 1.00000
  O13 O 0.63654 0.32434 0.31944 1.00000
  O14 O 0.32434 0.63654 0.31944 1.00000
  O15 O 0.36346 0.67566 0.68056 1.00000
  O16 O 0.67566 0.36346 0.68056 1.00000
  O17 O 0.55889 0.55889 0.72626 1.00000
  O18 O 0.44111 0.44111 0.27374 1.00000
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