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UMn3(IO3)2

Alexandria ALEX

Alex-ID: agm004662016 · Space group: C2/m (#12)

Basic Information

Formula
UMn3(IO3)2
Alex-ID
agm004662016
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.60
ų
Cell a
6.3890
Å
Cell b
6.5897
Å
Cell c
6.3332
Å
α angle
121.35
°
β angle
74.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMn3(IO3)2
U
1.00 · 8.3%
Mn
3.00 · 25.0%
I
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2212
eV/atom
Formation energy
-2.0015
eV/atom
Corrected total energy
-95.6644
eV
Raw total energy
-86.4081
eV

Electronic Structure

Indirect band gap
0.2771
eV
Direct band gap
0.3872
eV
DOS at Fermi level
0.1554
Total magnetisation
13.0337
μB

Additional Information

Prototype ID

AB2C3D6_245_spg12

Decomposition

Mn3I5O UMn2O5 Mn3O4 I

Computed at

2022-06-28 12:16:17.145178

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: agm004662016).

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 agm004662016
data_agm004662016
_cell_length_a     6.38896
_cell_length_b     6.58975
_cell_length_c     6.33315
_cell_angle_alpha  121.34956
_cell_angle_beta   74.04905
_cell_angle_gamma  90.00000
_cell_volume       215.59784
_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 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  I1 I 0.14122 0.71635 0.43270 1.00000
  I2 I 0.85878 0.28365 0.56730 1.00000
  O1 O 0.66741 0.28905 0.12500 1.00000
  O2 O 0.33259 0.71095 0.87500 1.00000
  O3 O 0.63839 0.78013 0.56027 1.00000
  O4 O 0.36161 0.21987 0.43973 1.00000
  O5 O 0.33259 0.16405 0.87500 1.00000
  O6 O 0.66741 0.83595 0.12500 1.00000
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