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Ba(UI4)2

Alexandria ALEX

Alex-ID: agm002154692 · Space group: C2/m (#12)

Basic Information

Formula
Ba(UI4)2
Alex-ID
agm002154692
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
438.35
ų
Cell a
6.3095
Å
Cell b
8.7516
Å
Cell c
8.7516
Å
α angle
111.21
°
β angle
97.49
°
γ angle
97.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(UI4)2
I
8.00 · 72.7%
U
2.00 · 18.2%
Ba
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-0.9793
eV/atom
Corrected total energy
-47.6728
eV
Raw total energy
-47.6728
eV

Electronic Structure

Indirect band gap
0.3502
eV
Direct band gap
0.3808
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

UI3 BaI2

Computed at

2018-07-18 18:00:58

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: agm002154692).

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 agm002154692
data_agm002154692
_cell_length_a     6.30949
_cell_length_b     8.75155
_cell_length_c     8.75155
_cell_angle_alpha  111.20696
_cell_angle_beta   97.49238
_cell_angle_gamma  97.49238
_cell_volume       438.35094
_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
  I1 I 0.41614 0.94044 0.67460 1.00000
  I2 I 0.41614 0.67460 0.94044 1.00000
  I3 I 0.79596 0.61520 0.61520 1.00000
  I4 I 0.00000 0.75209 0.24791 1.00000
  I5 I 0.00000 0.24791 0.75209 1.00000
  I6 I 0.20404 0.38480 0.38480 1.00000
  I7 I 0.58386 0.32540 0.05956 1.00000
  I8 I 0.58386 0.05956 0.32540 1.00000
  U1 U 0.50000 0.31815 0.68185 1.00000
  U2 U 0.50000 0.68185 0.31815 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
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