MgZr3U7O20

Alexandria ALEX

Alex-ID: agm005228025 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

MgZr3U7O20

Alex-ID

agm005228025

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

431.25

Å³

Cell a

3.7337

Cell b

6.4955

Cell c

17.9521

α angle

84.86

β angle

95.97

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgZr3U7O20

1.00 · 3.2%

3.00 · 9.7%

7.00 · 22.6%

20.00 · 64.5%

Energy & Stability

Energy above hull

0.1411

eV/atom

Formation energy

-3.5254

eV/atom

Corrected total energy

-314.7077

Raw total energy

-300.6619

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0007

DOS at Fermi level

37.6994

Total magnetisation

11.3020

μB

Additional Information

Prototype ID

AB3C7D20_8_spg8

Decomposition

ZrO2 MgO U UO2

Computed at

2024-10-13 19:03:44

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: agm005228025).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005228025
data_agm005228025
_cell_length_a     3.73366
_cell_length_b     6.49545
_cell_length_c     17.95214
_cell_angle_alpha  84.86273
_cell_angle_beta   95.96804
_cell_angle_gamma  90.00164
_cell_volume       431.25457
_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 0.86331 0.07595 0.72450 1.00000
  Zr1 Zr 0.42916 0.93986 0.85639 1.00000
  Zr2 Zr 0.19029 0.32485 0.37872 1.00000
  Zr3 Zr 0.51609 0.57538 0.03081 1.00000
  U1 U 0.92602 0.46713 0.85058 1.00000
  U2 U 0.77764 0.45107 0.55354 1.00000
  U3 U 0.68974 0.82493 0.37812 1.00000
  U4 U 0.27751 0.94501 0.55344 1.00000
  U5 U 0.10145 0.70036 0.20142 1.00000
  U6 U 0.60258 0.20021 0.20363 1.00000
  U7 U 0.01146 0.07993 0.02135 1.00000
  O1 O 0.94313 0.11188 0.88462 1.00000
  O2 O 0.48953 0.90810 0.97751 1.00000
  O3 O 0.75556 0.79381 0.50950 1.00000
  O4 O 0.30153 0.60499 0.60167 1.00000
  O5 O 0.44296 0.61109 0.88454 1.00000
  O6 O 0.98833 0.44074 0.97529 1.00000
  O7 O 0.89882 0.81347 0.79610 1.00000
  O8 O 0.16899 0.65867 0.33654 1.00000
  O9 O 0.80767 0.09360 0.61352 1.00000
  O10 O 0.62431 0.85557 0.24705 1.00000
  O11 O 0.25530 0.28900 0.50885 1.00000
  O12 O 0.71256 0.47034 0.42359 1.00000
  O13 O 0.38184 0.15741 0.76169 1.00000
  O14 O 0.66878 0.17731 0.33616 1.00000
  O15 O 0.57687 0.54476 0.15206 1.00000
  O16 O 0.12596 0.35621 0.25044 1.00000
  O17 O 0.21167 0.98955 0.42186 1.00000
  O18 O 0.03393 0.72302 0.06623 1.00000
  O19 O 0.07844 0.04659 0.15529 1.00000
  O20 O 0.53242 0.24580 0.06336 1.00000

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