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MgU2(AsO8)2

Alexandria ALEX

Alex-ID: agm005248180 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MgU2(AsO8)2
Alex-ID
agm005248180
Elements
4
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.12
ų
Cell a
8.0732
Å
Cell b
8.0732
Å
Cell c
7.0228
Å
α angle
102.38
°
β angle
102.38
°
γ angle
53.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgU2(AsO8)2
Mg
1.00 · 4.8%
U
2.00 · 9.5%
As
2.00 · 9.5%
O
16.00 · 76.2%

Energy & Stability

Energy above hull
0.4655
eV/atom
Formation energy
-1.8334
eV/atom
Corrected total energy
-151.3035
eV
Raw total energy
-140.0668
eV

Electronic Structure

Indirect band gap
0.1155
eV
Direct band gap
0.1155
eV
DOS at Fermi level
4.5488
Total magnetisation
8.0001
μB

Additional Information

Prototype ID

AB2C2D16_4_spg12

Decomposition

MgO8 As2O5 Mg(AsO3)2 UO3

Computed at

2023-05-09 00:58:56.968876

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: agm005248180).

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 agm005248180
data_agm005248180
_cell_length_a     8.07324
_cell_length_b     8.07324
_cell_length_c     7.02275
_cell_angle_alpha  102.37816
_cell_angle_beta   102.37816
_cell_angle_gamma  53.26541
_cell_volume       356.12287
_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 0.24137 0.24137 0.85108 1.00000
  U2 U 0.75863 0.75863 0.14892 1.00000
  As1 As 0.70684 0.70684 0.66131 1.00000
  As2 As 0.29316 0.29316 0.33869 1.00000
  O1 O 0.10982 0.10982 0.77041 1.00000
  O2 O 0.89018 0.89018 0.22959 1.00000
  O3 O 0.58283 0.58283 0.60726 1.00000
  O4 O 0.41717 0.41717 0.39274 1.00000
  O5 O 0.92600 0.57083 0.82507 1.00000
  O6 O 0.57083 0.92600 0.82507 1.00000
  O7 O 0.07400 0.42917 0.17493 1.00000
  O8 O 0.42917 0.07400 0.17493 1.00000
  O9 O 0.36876 0.36876 0.92542 1.00000
  O10 O 0.63124 0.63124 0.07458 1.00000
  O11 O 0.23953 0.23953 0.52902 1.00000
  O12 O 0.76047 0.76047 0.47098 1.00000
  O13 O 0.69163 0.18680 0.56498 1.00000
  O14 O 0.18680 0.69163 0.56498 1.00000
  O15 O 0.30837 0.81320 0.43502 1.00000
  O16 O 0.81320 0.30837 0.43502 1.00000
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