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MgU2Si2O17

Alexandria ALEX

Alex-ID: agm005259366 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MgU2Si2O17
Alex-ID
agm005259366
Elements
4
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.44
ų
Cell a
9.2609
Å
Cell b
9.2609
Å
Cell c
6.7064
Å
α angle
82.57
°
β angle
82.57
°
γ angle
44.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgU2Si2O17
Mg
1.00 · 4.5%
U
2.00 · 9.1%
Si
2.00 · 9.1%
O
17.00 · 77.3%

Energy & Stability

Energy above hull
0.5375
eV/atom
Formation energy
-2.0619
eV/atom
Corrected total energy
-164.6677
eV
Raw total energy
-152.7288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
12.3215
Total magnetisation
6.3493
μB

Additional Information

Prototype ID

AB2C2D17_0_spg12

Decomposition

Mg2SiO4 Si6O13 MgO8 UO3

Computed at

2023-05-09 07:06:42.609008

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: agm005259366).

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 agm005259366
data_agm005259366
_cell_length_a     9.26087
_cell_length_b     9.26087
_cell_length_c     6.70638
_cell_angle_alpha  82.57163
_cell_angle_beta   82.57163
_cell_angle_gamma  44.67761
_cell_volume       400.43714
_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 0.73945 0.73945 0.14548 1.00000
  U2 U 0.26055 0.26055 0.85452 1.00000
  Si1 Si 0.79267 0.79267 0.65920 1.00000
  Si2 Si 0.20733 0.20733 0.34080 1.00000
  O1 O 0.84593 0.84593 0.11708 1.00000
  O2 O 0.15407 0.15407 0.88292 1.00000
  O3 O 0.63412 0.63412 0.13612 1.00000
  O4 O 0.36588 0.36588 0.86388 1.00000
  O5 O 0.88580 0.88580 0.57500 1.00000
  O6 O 0.11420 0.11420 0.42500 1.00000
  O7 O 0.74339 0.74339 0.46696 1.00000
  O8 O 0.25661 0.25661 0.53304 1.00000
  O9 O 0.94457 0.58655 0.81213 1.00000
  O10 O 0.58655 0.94457 0.81213 1.00000
  O11 O 0.05543 0.41345 0.18787 1.00000
  O12 O 0.41345 0.05543 0.18787 1.00000
  O13 O 0.13943 0.85267 0.78905 1.00000
  O14 O 0.85267 0.13943 0.78905 1.00000
  O15 O 0.86057 0.14733 0.21095 1.00000
  O16 O 0.14733 0.86057 0.21095 1.00000
  O17 O 0.00000 0.00000 0.00000 1.00000
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