U2Mn(AsO12)2

Alexandria ALEX

Alex-ID: agm005257639 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

U2Mn(AsO12)2

Alex-ID

agm005257639

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

483.65

Å³

Cell a

7.1720

Cell b

7.2028

Cell c

9.9255

α angle

103.38

β angle

76.13

γ angle

90.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

U2Mn(AsO12)2

2.00 · 6.9%

1.00 · 3.4%

2.00 · 6.9%

24.00 · 82.8%

Energy & Stability

Energy above hull

0.0491

eV/atom

Formation energy

-1.5595

eV/atom

Corrected total energy

-205.2665

Raw total energy

-186.7307

Electronic Structure

Indirect band gap

0.3948

Direct band gap

0.4077

DOS at Fermi level

0.2907

Total magnetisation

3.1323

μB

Additional Information

Prototype ID

AB2C2D24_0_spg2

Decomposition

As2O5 UO3 MnO8 O2

Computed at

2023-05-13 04:48:43.659594

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: agm005257639).

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 agm005257639
data_agm005257639
_cell_length_a     7.17201
_cell_length_b     7.20275
_cell_length_c     9.92552
_cell_angle_alpha  103.37509
_cell_angle_beta   76.13007
_cell_angle_gamma  90.41669
_cell_volume       483.65247
_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
  U1 U 0.28394 0.71951 0.89265 1.00000
  U2 U 0.71606 0.28049 0.10735 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  As1 As 0.75079 0.75004 0.00050 1.00000
  As2 As 0.24921 0.24996 0.99950 1.00000
  O1 O 0.59202 0.72414 0.89284 1.00000
  O2 O 0.40798 0.27586 0.10716 1.00000
  O3 O 0.97682 0.71310 0.88724 1.00000
  O4 O 0.02318 0.28690 0.11276 1.00000
  O5 O 0.71887 0.97332 0.11346 1.00000
  O6 O 0.28113 0.02668 0.88654 1.00000
  O7 O 0.71246 0.58536 0.10327 1.00000
  O8 O 0.28754 0.41464 0.89673 1.00000
  O9 O 0.21513 0.78969 0.08768 1.00000
  O10 O 0.78487 0.21031 0.91232 1.00000
  O11 O 0.36215 0.64666 0.68419 1.00000
  O12 O 0.63785 0.35334 0.31581 1.00000
  O13 O 0.60245 0.69357 0.45115 1.00000
  O14 O 0.39755 0.30643 0.54885 1.00000
  O15 O 0.08741 0.60436 0.47992 1.00000
  O16 O 0.91259 0.39564 0.52008 1.00000
  O17 O 0.89907 0.06453 0.65832 1.00000
  O18 O 0.10093 0.93547 0.34168 1.00000
  O19 O 0.37486 0.02851 0.39083 1.00000
  O20 O 0.62514 0.97149 0.60917 1.00000
  O21 O 0.75290 0.46039 0.59612 1.00000
  O22 O 0.24710 0.53961 0.40388 1.00000
  O23 O 0.79146 0.92679 0.63045 1.00000
  O24 O 0.20854 0.07321 0.36955 1.00000

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